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' |
3451 |
3251 |
5.87 |
|
|
|
| 2 |
A' |
3343 |
3150 |
4.89 |
|
|
|
| 3 |
A' |
3249 |
3061 |
66.89 |
|
|
|
| 4 |
A' |
1614 |
1521 |
10.39 |
|
|
|
| 5 |
A' |
1559 |
1469 |
6.86 |
|
|
|
| 6 |
A' |
1416 |
1334 |
15.01 |
|
|
|
| 7 |
A' |
1220 |
1150 |
16.12 |
|
|
|
| 8 |
A' |
1061 |
999 |
3.00 |
|
|
|
| 9 |
A' |
540 |
509 |
15.02 |
|
|
|
| 10 |
A" |
1019 |
960 |
0.06 |
|
|
|
| 11 |
A" |
790 |
744 |
47.17 |
|
|
|
| 12 |
A" |
531 |
501 |
0.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9896.2 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 9324.2 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.