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 |
1387 |
1321 |
217.88 |
|
|
|
| 2 |
A1 |
788 |
750 |
58.13 |
|
|
|
| 3 |
A1 |
588 |
560 |
3.47 |
|
|
|
| 4 |
A1 |
555 |
529 |
27.53 |
|
|
|
| 5 |
A1 |
177 |
169 |
0.00 |
|
|
|
| 6 |
A2 |
547 |
521 |
0.00 |
|
|
|
| 7 |
B1 |
915 |
872 |
246.25 |
|
|
|
| 8 |
B1 |
548 |
522 |
20.14 |
|
|
|
| 9 |
B1 |
259 |
247 |
0.06 |
|
|
|
| 10 |
B2 |
822 |
783 |
468.94 |
|
|
|
| 11 |
B2 |
622 |
593 |
34.79 |
|
|
|
| 12 |
B2 |
539 |
513 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3872.8 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 3690.4 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.