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t-CH3CH=NH |
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in trans-Ethanimine |
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Nitrogen
nqcc's in trans-ethanimine were determined by Krause and Sutter [1]. Earlier
measurements had been made by Lovas et al. [2]. Calculation of the
nqcc's was made here on B3P86/ and MP2/6-311+G(3d,3p) optimized molecular
structures. These results are compared with the experimental nqcc's
in Table 1. Structure parameters are compared in Table 2, rotational constants
in Table 3. |
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In Table 1, RMS is the root mean square difference
between calculated and experimental diagonal nqcc's (percentage of the
average of the magnitudes of the experimental nqcc's). RSD is the
calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model
for calculation of the nitrogen nqcc's. |
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Subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor. The nqcc y-axis is chosen coincident with the
inertia c-axis, these are perpendicular to the molecular symmetry plane.
Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
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Table 1. 14N nqcc's in t-CH3CH=NH (MHz). Calculation was made on the B3P86/ and MP2/6-311+G(3d,3p) optimized structures. |
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Calc/B3P86
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Calc/MP2 |
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Expt. [1] |
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Xaa |
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3.609 |
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3.536 |
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3.6066(13) |
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Xbb |
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0.541 |
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0.504 |
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0.5488(33) |
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Xcc |
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3.068 |
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3.032 |
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3.0578(33) |
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|Xab| |
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1.792 |
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1.785 |
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RMS |
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0.008 (0.33 %) |
0.050 (2.1 %) |
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RSD |
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0.030 (1.3 %) |
0.030 (1.3 %) |
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Xxx |
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1.208 |
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1.179 |
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Xyy |
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3.068 |
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3.032 |
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Xzz |
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4.276 |
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4.212 |
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ETA |
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0.435 |
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0.440 |
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Øz,b |
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20.41 |
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20.73 |
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Øb,bi |
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26.72 |
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26.14 |
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Øz,bi * |
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6.31
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5.41 |
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* Angle between the z-axis and the bisector of the CNH angle. |
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| Table 2. Molecular structure parameters, B3P86 and MP2/6-311+G(3d,3p) (Å
and degrees). |
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B3P86 |
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MP2 |
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NH |
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1.0221 |
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1.0225 |
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C(1)N |
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1.2665 |
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1.2791 |
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C(1)C(2) |
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1.4951 |
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1.5012 |
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C(1)H |
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1.0936 |
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1.0898 |
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C(2)Hs |
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1.0900 |
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1.0886 |
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C(2)Ha |
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1.0925 |
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1.0901 |
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HNC(1) |
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110.51 |
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109.58 |
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NC(1)C(2) |
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127.87 |
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127.53 |
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C(2)C(1)H |
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115.51 |
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116.05 |
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C(1)C(2)Hs |
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111.58 |
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111.24 |
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C(1)C(2)Ha |
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110.25 |
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110.13 |
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HaC(2)Ha |
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106.69 |
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107.18 |
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| Table 3. Rotational Constants (MHz). |
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B2P86 opt |
MP2 opt |
Expt. [2] |
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A |
50 843 |
50 386 |
49 960.6(117) |
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B |
9907.1 |
9821.6 |
9828.21(15) |
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C |
8735.3 |
8656.2 |
8650.29(15) |
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[1] H.Krause and
D.H.Sutter, Z.Naturforsch. 46a,785(1991). |
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[2] F.J.Lovas, R.D.Suenram, D.R.Johnson,
F.O.Clark, and E.Tiemann, J.Chem.Phys. 72,4964(1980). |
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L.Margulès, R.A.Motiyenko, J.-C.Guillemin, J.Cernicharo, 70TH International Symposium on Molecular Spectroscopy, JUNE 22-26, 2015 - CHAMPAIGN-URBANA, ILLINOIS
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CH2NH |
CF2NH |
Ethylenimine |
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cis-Ethanimine |
(CH3)2NH |
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trans-syn-Propenimine |
trans-anti-Propenimine |
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Table of Contents |
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Molecules/Nitrogen |
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tEthanimine.html |
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Last
Modified 25 Feb 2005 |
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