Vibrational Frequencies calculated at MP2/6-31G*
| 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' |
3765 |
3551 |
82.12 |
|
|
|
| 2 |
A' |
3327 |
3137 |
4.02 |
|
|
|
| 3 |
A' |
3195 |
3013 |
2.19 |
|
|
|
| 4 |
A' |
1697 |
1600 |
2.05 |
|
|
|
| 5 |
A' |
1488 |
1403 |
12.92 |
|
|
|
| 6 |
A' |
1371 |
1293 |
87.42 |
|
|
|
| 7 |
A' |
1207 |
1138 |
8.27 |
|
|
|
| 8 |
A' |
935 |
881 |
91.64 |
|
|
|
| 9 |
A' |
533 |
502 |
7.68 |
|
|
|
| 10 |
A" |
968 |
912 |
38.98 |
|
|
|
| 11 |
A" |
810 |
763 |
5.35 |
|
|
|
| 12 |
A" |
418 |
394 |
151.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9856.2 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 9294.4 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.