Vibrational Frequencies calculated at HF/6-31G*
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' |
3714 |
3500 |
0.38 |
|
|
|
2 |
A' |
3349 |
3155 |
46.15 |
|
|
|
3 |
A' |
3251 |
3063 |
42.49 |
|
|
|
4 |
A' |
1900 |
1790 |
39.64 |
|
|
|
5 |
A' |
1628 |
1534 |
10.99 |
|
|
|
6 |
A' |
1498 |
1411 |
50.50 |
|
|
|
7 |
A' |
1162 |
1095 |
40.81 |
|
|
|
8 |
A" |
1273 |
1200 |
62.17 |
|
|
|
9 |
A" |
1223 |
1152 |
10.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9498.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8949.7 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.