Vibrational Frequencies calculated at MP2=FULL/cc-pVQZ
| 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' |
3281 |
3141 |
0.06 |
|
|
|
| 2 |
A' |
3179 |
3042 |
1.88 |
|
|
|
| 3 |
A' |
2430 |
2326 |
73.84 |
|
|
|
| 4 |
A' |
1458 |
1395 |
2.89 |
|
|
|
| 5 |
A' |
1043 |
998 |
23.56 |
|
|
|
| 6 |
A' |
1008 |
965 |
4.76 |
|
|
|
| 7 |
A' |
745 |
713 |
0.88 |
|
|
|
| 8 |
A" |
920 |
880 |
25.10 |
|
|
|
| 9 |
A" |
865 |
828 |
40.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7464.3 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 7144.1 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.