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' |
3456 |
3256 |
9.43 |
|
|
|
| 2 |
A' |
3427 |
3229 |
9.16 |
|
|
|
| 3 |
A' |
3363 |
3168 |
0.51 |
|
|
|
| 4 |
A' |
1894 |
1784 |
113.21 |
|
|
|
| 5 |
A' |
1561 |
1470 |
7.73 |
|
|
|
| 6 |
A' |
1457 |
1373 |
1.29 |
|
|
|
| 7 |
A' |
1286 |
1212 |
113.35 |
|
|
|
| 8 |
A' |
1033 |
973 |
47.80 |
|
|
|
| 9 |
A' |
524 |
493 |
5.40 |
|
|
|
| 10 |
A" |
1094 |
1031 |
18.21 |
|
|
|
| 11 |
A" |
1026 |
967 |
73.71 |
|
|
|
| 12 |
A" |
800 |
754 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10459.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 9855.0 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.