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' |
3877 |
3631 |
76.87 |
|
|
|
| 2 |
A' |
3357 |
3144 |
4.66 |
|
|
|
| 3 |
A' |
3218 |
3014 |
2.61 |
|
|
|
| 4 |
A' |
1697 |
1590 |
2.31 |
|
|
|
| 5 |
A' |
1485 |
1391 |
7.48 |
|
|
|
| 6 |
A' |
1358 |
1272 |
87.44 |
|
|
|
| 7 |
A' |
1203 |
1126 |
9.34 |
|
|
|
| 8 |
A' |
938 |
878 |
93.41 |
|
|
|
| 9 |
A' |
531 |
497 |
6.85 |
|
|
|
| 10 |
A" |
971 |
910 |
34.65 |
|
|
|
| 11 |
A" |
812 |
761 |
4.71 |
|
|
|
| 12 |
A" |
417 |
391 |
143.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9931.8 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 9301.1 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.