Vibrational Frequencies calculated at HF/CEP-121G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1990 |
1816 |
203.96 |
33.52 |
0.31 |
0.47 |
2 |
A' |
1486 |
1356 |
209.79 |
7.89 |
0.11 |
0.19 |
3 |
A' |
1398 |
1276 |
194.15 |
3.59 |
0.26 |
0.41 |
4 |
A' |
1285 |
1173 |
116.23 |
4.54 |
0.54 |
0.70 |
5 |
A' |
1250 |
1141 |
220.73 |
0.75 |
0.43 |
0.61 |
6 |
A' |
1055 |
963 |
300.70 |
1.15 |
0.74 |
0.85 |
7 |
A' |
761 |
694 |
15.64 |
12.85 |
0.04 |
0.07 |
8 |
A' |
660 |
602 |
24.92 |
3.40 |
0.43 |
0.60 |
9 |
A' |
608 |
554 |
2.57 |
1.86 |
0.63 |
0.78 |
10 |
A' |
508 |
464 |
11.12 |
0.83 |
0.68 |
0.81 |
11 |
A' |
378 |
345 |
3.23 |
2.24 |
0.57 |
0.73 |
12 |
A' |
369 |
336 |
1.85 |
4.32 |
0.48 |
0.65 |
13 |
A' |
267 |
244 |
2.27 |
0.07 |
0.31 |
0.48 |
14 |
A' |
176 |
161 |
3.72 |
0.08 |
0.47 |
0.64 |
15 |
A" |
1254 |
1144 |
321.46 |
9.32 |
0.75 |
0.86 |
16 |
A" |
727 |
663 |
8.07 |
9.75 |
0.75 |
0.86 |
17 |
A" |
583 |
532 |
1.23 |
5.83 |
0.75 |
0.86 |
18 |
A" |
467 |
427 |
12.36 |
0.76 |
0.75 |
0.86 |
19 |
A" |
259 |
236 |
4.04 |
0.61 |
0.75 |
0.86 |
20 |
A" |
141 |
128 |
1.43 |
0.80 |
0.75 |
0.86 |
21 |
A" |
35 |
32 |
0.00 |
0.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7827.8 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 7142.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.422 |
|
|
|
2 |
C |
0.275 |
|
|
|
3 |
C |
0.577 |
|
|
|
4 |
F |
-0.200 |
|
|
|
5 |
F |
-0.194 |
|
|
|
6 |
F |
-0.247 |
|
|
|
7 |
F |
-0.210 |
|
|
|
8 |
F |
-0.212 |
|
|
|
9 |
F |
-0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.281 |
1.172 |
0.000 |
1.205 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-53.721 |
0.075 |
0.000 |
y |
0.075 |
-52.585 |
0.000 |
z |
0.000 |
0.000 |
-47.507 |
|
Traceless |
| x | y | z |
x |
-3.675 |
0.075 |
0.000 |
y |
0.075 |
-1.971 |
0.000 |
z |
0.000 |
0.000 |
5.646 |
|
Polar |
3z2-r2 | 11.291 |
x2-y2 | -1.136 |
xy | 0.075 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.637 |
0.635 |
0.000 |
y |
0.635 |
6.126 |
0.000 |
z |
0.000 |
0.000 |
3.338 |
<r2> (average value of r
2) Å
2
<r2> |
241.189 |
(<r2>)1/2 |
15.530 |