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CF3CH2CN
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in
3,3,3-Trifluoropropanenitrile |
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Calculation
of the nitrogen nqcc tensor in CF3CH2CN was made
here on an approximate equilibrium structures given by ~re
(1) = MP2/6-311+G(3df,3pd) optimization
with
empirically corrected bond lengths
and ~re (2) = MP2/aug-cc-pVTZ optimization with
empirically corrected bond lengths.
These nqcc's are given in Table 1.
Molecular structure parameters are given in Table 2, rotational
constants and dipole moments in Table 3. |
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In Table 1, subscripts a,b,c refer to
the principal axes of the inertia tensor, subscripts 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
symmetry plane of the molecule. Ø (degrees) is the angle
between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz. |
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RSD is the residual standard
deviation
of calibration of the B3PW91/6-311+G(df,pd) model for calculation of
the nqcc's. |
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Table 1. 14N nqcc's
in CF3CH2CN (MHz). Calculation was made on
the ~re(1) and ~re(2) structures. |
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Calc (1) |
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Calc (2) |
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Expt. |
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Xaa |
- |
2.948 |
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2.952 |
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Xbb |
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0.926 |
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0.930 |
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Xcc |
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2.022 |
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2.022 |
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|Xab| |
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2.769 |
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2.768 |
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RSD |
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0.030 (1.3 %) |
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0.030 (1.3 %) |
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Xxx |
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2.369 |
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2.370 |
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Xyy |
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2.022 |
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2.022 |
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Xzz |
- |
4.391 |
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4.392 |
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ETA |
- |
0.0790 |
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0.0794 |
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Øz,a |
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27.51 |
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27.48 |
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Øa,CN |
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27.38 |
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27.35 |
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Øz,CN |
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0.13 |
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0.13 |
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| Table 2. CF3CH2CN
Selected structure parameters, ~re(1) and ~re(2)
(Å
and degrees). Complete structures are given
here in Z-matrix format. |
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~re(1) |
~re(2) |
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NC(3) |
1.1553 |
1.1552 |
| C(3)C(2) |
1.4577 |
1.4574 |
| C(2)C(1) |
1.5141 |
1.5138 |
| C(2)H(5,6) |
1.0878 |
1.0886 |
| C(1)F(7) |
1.3355 |
1.3350 |
| C(1)F(8,9) |
1.3315 |
1.3306 |
| NC(3)C(2) |
179.40 |
179.39 |
| C(3)C(2)C(1) |
111.70 |
111.83 |
| C(1)C(2)H(5,6) |
107.98 |
107.94 |
| C(2)C(1)F(7) |
109.53 |
109.55 |
| C(2)C(1)F(8,9) |
111.51 |
111.64 |
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| Table 3. CF3CH2CN
Rotational Constants (MHz) and Dipole Moments (D). |
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~re(1) |
~re(2) |
Expt. |
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A |
5265.1 |
5271.4 |
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B |
1800.4 |
1799.0 |
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C |
1771.9 |
1769.9 |
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|µa| |
1.70 |
1.69 |
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|µb| |
2.91 |
2.91 |
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|µc| |
0 (sym) |
0 (sym) |
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CH3CH2CN |
CF3CF2CN |
CH3CN |
CF3CN |
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CH3CF2CN |
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Table of Contents |
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Molecules/Nitrogen |
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CF3CH2CN.html |
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Last
Modified 23 Sept 2010 |
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