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CF3CF2CN
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in
Perfluoroethyl Cyanide |
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Calculation
of the nitrogen nqcc tensor in perfluoroethyl cyanide was made
here on an approximate equilibrium structures given by ~re
(1) = MP2/6-311+G(d,p) optimization with
empirically corrected bond lengths, ~re
(2) = MP2/6-311+G(3df,3pd) optimization
with
empirically corrected bond lengths,
and ~re (3) = 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 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 CF3CF2CN (MHz). Calculation was made on
the ~re(1), ~re(2), and ~re(3)
structures. |
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Calc (1) |
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Calc (2) |
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Calc (3) |
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Expt. |
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Xaa |
- |
2.098 |
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2.084 |
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2.070 |
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Xbb |
- |
0.280 |
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0.295 |
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0.310 |
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Xcc |
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2.378 |
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2.378 |
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2.380 |
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|Xab| |
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3.437 |
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3.439 |
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3.444 |
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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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0.030 (1.3 %) |
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Xxx |
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2.366 |
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2.364 |
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2.365 |
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Xyy |
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2.378 |
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2.378 |
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2.380 |
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Xzz |
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4.744 |
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4.743 |
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4.745 |
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ETA |
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0.0024 |
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0.0029 |
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0.0031 |
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Øz,a |
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37.59 |
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37.71 |
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37.84 |
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Øa,CN |
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38.05 |
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38.12 |
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38.27 |
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Øz,CN |
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0.46 |
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0.41 |
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0.44 |
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| Table 2. CF3CF2CN
Selected structure parameters, ~re(1), ~re(2),
and ~re(3)
(Å
and degrees). Complete structures are given
here in Z-matrix format. |
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~re(1) |
~re(2) |
~re(3) |
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NC(3) |
1.1563 |
1.1559 |
1.1558 |
| C(3)C(2) |
1.4695 |
1.4733 |
1.4735 |
| C(2)C(1) |
1.5366 |
1.5427 |
1.5427 |
| C(2)F(5,6) |
1.3402 |
1.3395 |
1.3388 |
| C(1)F(7) |
1.3210 |
1.3210 |
1.3206 |
| C(1)F(8,9) |
1.3250 |
1.3247 |
1.3240 |
| NC(3)C(2) |
178.97 |
178.99 |
178.95 |
| C(3)C(2)C(1) |
111.60 |
111.41 |
111.41 |
| C(1)C(2)F(5,6) |
108.24 |
108.20 |
108.24 |
| C(2)C(1)F(7) |
109.74 |
109.40 |
109.61 |
| C(2)C(1)F(8,9) |
109.50 |
109.51 |
109.60 |
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| Table 3. CF3CF2CN
Rotational Constants (MHz) |
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~re(1) |
~re(2) |
~re(3) |
Expt |
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A |
2267.04 |
2262.56 |
2264.09 |
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B |
1531.30 |
1529.04 |
1528.90 |
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C |
1350.89 |
1348.33 |
1347.06 |
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CH3CH2CN |
CH3CN |
CF3CN |
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Table of Contents |
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Molecules/Nitrogen |
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CF3CF2CN.html |
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Last
Modified 29 Sept 2010 |
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