Vibrational Frequencies calculated at B3PW91/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3247 |
3115 |
0.01 |
|
|
|
2 |
A1 |
3230 |
3099 |
11.70 |
|
|
|
3 |
A1 |
3207 |
3077 |
0.01 |
|
|
|
4 |
A1 |
1657 |
1590 |
52.75 |
|
|
|
5 |
A1 |
1557 |
1494 |
60.63 |
|
|
|
6 |
A1 |
1314 |
1260 |
43.05 |
|
|
|
7 |
A1 |
1221 |
1171 |
4.34 |
|
|
|
8 |
A1 |
1058 |
1015 |
2.26 |
|
|
|
9 |
A1 |
1041 |
999 |
1.28 |
|
|
|
10 |
A1 |
842 |
808 |
14.50 |
|
|
|
11 |
A1 |
541 |
519 |
2.78 |
|
|
|
12 |
A2 |
1021 |
979 |
0.00 |
|
|
|
13 |
A2 |
870 |
834 |
0.00 |
|
|
|
14 |
A2 |
441 |
423 |
0.00 |
|
|
|
15 |
B1 |
1044 |
1001 |
2.34 |
|
|
|
16 |
B1 |
963 |
924 |
18.99 |
|
|
|
17 |
B1 |
802 |
770 |
69.89 |
|
|
|
18 |
B1 |
735 |
705 |
48.56 |
|
|
|
19 |
B1 |
531 |
509 |
11.24 |
|
|
|
20 |
B1 |
249 |
239 |
0.07 |
|
|
|
21 |
B2 |
3244 |
3112 |
2.63 |
|
|
|
22 |
B2 |
3216 |
3086 |
6.97 |
|
|
|
23 |
B2 |
1637 |
1571 |
11.89 |
|
|
|
24 |
B2 |
1508 |
1447 |
2.75 |
|
|
|
25 |
B2 |
1377 |
1321 |
0.35 |
|
|
|
26 |
B2 |
1343 |
1288 |
0.01 |
|
|
|
27 |
B2 |
1227 |
1177 |
0.54 |
|
|
|
28 |
B2 |
1112 |
1067 |
8.30 |
|
|
|
29 |
B2 |
651 |
625 |
0.11 |
|
|
|
30 |
B2 |
393 |
377 |
1.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20638.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 19800.7 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.296 |
|
|
|
2 |
C |
0.294 |
|
|
|
3 |
C |
-0.251 |
|
|
|
4 |
C |
-0.251 |
|
|
|
5 |
C |
-0.216 |
|
|
|
6 |
C |
-0.216 |
|
|
|
7 |
C |
-0.219 |
|
|
|
8 |
H |
0.241 |
|
|
|
9 |
H |
0.241 |
|
|
|
10 |
H |
0.227 |
|
|
|
11 |
H |
0.227 |
|
|
|
12 |
H |
0.221 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.492 |
1.492 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.450 |
0.000 |
0.000 |
y |
0.000 |
-33.480 |
0.000 |
z |
0.000 |
0.000 |
-38.997 |
|
Traceless |
| x | y | z |
x |
-7.211 |
0.000 |
0.000 |
y |
0.000 |
7.743 |
0.000 |
z |
0.000 |
0.000 |
-0.532 |
|
Polar |
3z2-r2 | -1.064 |
x2-y2 | -9.969 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.305 |
0.000 |
0.000 |
y |
0.000 |
9.820 |
0.000 |
z |
0.000 |
0.000 |
10.185 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |