Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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' |
3232 |
3068 |
1.58 |
|
|
|
| 2 |
A' |
3224 |
3061 |
8.41 |
|
|
|
| 3 |
A' |
2084 |
1979 |
424.10 |
|
|
|
| 4 |
A' |
1509 |
1432 |
5.02 |
|
|
|
| 5 |
A' |
1224 |
1162 |
7.31 |
|
|
|
| 6 |
A' |
772 |
733 |
582.80 |
|
|
|
| 7 |
A' |
622 |
591 |
116.40 |
|
|
|
| 8 |
A' |
506 |
481 |
67.95 |
|
|
|
| 9 |
A" |
3334 |
3165 |
0.02 |
|
|
|
| 10 |
A" |
1154 |
1096 |
5.68 |
|
|
|
| 11 |
A" |
968 |
919 |
11.78 |
|
|
|
| 12 |
A" |
390 |
370 |
3.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9509.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 9028.2 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.