Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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' |
3495 |
3311 |
1.84 |
|
|
|
| 2 |
A' |
3208 |
3038 |
33.77 |
|
|
|
| 3 |
A' |
3091 |
2928 |
41.72 |
|
|
|
| 4 |
A' |
1693 |
1603 |
10.11 |
|
|
|
| 5 |
A' |
1513 |
1433 |
4.12 |
|
|
|
| 6 |
A' |
1412 |
1338 |
41.03 |
|
|
|
| 7 |
A' |
1103 |
1045 |
37.50 |
|
|
|
| 8 |
A" |
1195 |
1132 |
57.06 |
|
|
|
| 9 |
A" |
1098 |
1040 |
14.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8904.1 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8433.1 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.