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' |
4118 |
3880 |
40.78 |
|
|
|
| 2 |
A' |
3305 |
3114 |
49.05 |
|
|
|
| 3 |
A' |
3185 |
3001 |
62.96 |
|
|
|
| 4 |
A' |
1664 |
1567 |
3.20 |
|
|
|
| 5 |
A' |
1638 |
1543 |
11.12 |
|
|
|
| 6 |
A' |
1508 |
1421 |
44.20 |
|
|
|
| 7 |
A' |
1189 |
1120 |
77.88 |
|
|
|
| 8 |
A' |
1164 |
1097 |
69.17 |
|
|
|
| 9 |
A" |
3231 |
3044 |
100.20 |
|
|
|
| 10 |
A" |
1652 |
1556 |
1.04 |
|
|
|
| 11 |
A" |
1290 |
1215 |
3.48 |
|
|
|
| 12 |
A" |
348 |
328 |
147.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12145.2 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 11443.2 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.