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CH3CF2CN
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in
2,2-Difluoropropanenitrile |
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Calculation
of the nitrogen nqcc tensor in CH3CF2CN 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 CH3CF2CN
(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 |
- |
4.571 |
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4.572 |
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Xbb |
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2.156 |
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2.157 |
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Xcc |
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2.414 |
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2.415 |
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|Xab| |
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0.134 |
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0.131 |
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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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2.159 |
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2.160 |
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Xyy |
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2.414 |
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2.415 |
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Xzz |
- |
4.573 |
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4.575 |
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ETA |
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0.0559 |
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0.0557 |
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Øz,a |
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1.14 |
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1.11 |
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Øa,CN |
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1.84 |
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1.89 |
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Øz,CN |
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0.70 |
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0.78 |
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| Table 2. CH3CF2CN
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) |
1.1557 |
1.1557 |
| C(3)C(2) |
1.4808 |
1.4800 |
| C(2)C(1) |
1.5010 |
1.5005 |
| C(2)F(8,9) |
1.3553 |
1.3552 |
| C(1)H(5) |
1.0866 |
1.0872 |
| C(1)H(6,7) |
1.0860 |
1.0868 |
| NC(3)C(2) |
177.16 |
177.02 |
| C(3)C(2)C(1) |
113.01 |
113.09 |
| C(1)C(2)F(8,9) |
110.18 |
110.29 |
| C(2)C(1)H(5) |
107.95 |
108.01 |
| C(2)C(1)H(6,7) |
109.60 |
109.56 |
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| Table 3. CH3CF2CN
Rotational Constants (MHz) and Dipole Moments (D). |
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~re(1) |
~re(2) |
Expt. |
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A |
5237.6 |
5240.7 |
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B |
2894.5 |
2897.0 |
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C |
2844.6 |
2844.6 |
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|µa| |
2.43 |
2.42 |
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|µb| |
2.24 |
2.24 |
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|µc| |
0 (sym) |
0 (sym) |
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CH3CH2CN |
CF3CF2CN |
CH3CN |
CF3CN |
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CF3CH2CN |
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Table of Contents |
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Molecules/Nitrogen |
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CH3CF2CN.html |
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Last
Modified 23 Sept 2010 |
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