Vibrational Frequencies calculated at MP2/aug-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 |
A1 |
3240 |
3087 |
8.40 |
|
|
|
| 2 |
A1 |
1778 |
1694 |
281.58 |
|
|
|
| 3 |
A1 |
1417 |
1350 |
3.56 |
|
|
|
| 4 |
A1 |
943 |
899 |
68.09 |
|
|
|
| 5 |
A1 |
553 |
527 |
4.96 |
|
|
|
| 6 |
A2 |
725 |
691 |
0.00 |
|
|
|
| 7 |
B1 |
810 |
772 |
69.05 |
|
|
|
| 8 |
B1 |
636 |
606 |
0.15 |
|
|
|
| 9 |
B2 |
3353 |
3196 |
1.55 |
|
|
|
| 10 |
B2 |
1327 |
1264 |
232.11 |
|
|
|
| 11 |
B2 |
968 |
923 |
19.55 |
|
|
|
| 12 |
B2 |
438 |
417 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8094.1 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 7712.9 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.