Vibrational Frequencies calculated at MP2=FULL/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' |
3880 |
3625 |
77.48 |
|
|
|
| 2 |
A' |
3360 |
3139 |
4.56 |
|
|
|
| 3 |
A' |
3221 |
3010 |
2.59 |
|
|
|
| 4 |
A' |
1702 |
1590 |
2.38 |
|
|
|
| 5 |
A' |
1488 |
1390 |
7.43 |
|
|
|
| 6 |
A' |
1360 |
1271 |
87.92 |
|
|
|
| 7 |
A' |
1204 |
1125 |
9.34 |
|
|
|
| 8 |
A' |
940 |
878 |
93.78 |
|
|
|
| 9 |
A' |
532 |
497 |
6.85 |
|
|
|
| 10 |
A" |
973 |
909 |
34.62 |
|
|
|
| 11 |
A" |
814 |
761 |
4.68 |
|
|
|
| 12 |
A" |
419 |
392 |
144.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9945.5 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 9293.1 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.