Vibrational Frequencies calculated at MP2/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1395 |
1315 |
216.36 |
|
|
|
| 2 |
A1 |
780 |
735 |
56.02 |
|
|
|
| 3 |
A1 |
625 |
589 |
2.38 |
|
|
|
| 4 |
A1 |
543 |
512 |
31.83 |
|
|
|
| 5 |
A1 |
167 |
157 |
0.00 |
|
|
|
| 6 |
A2 |
535 |
505 |
0.00 |
|
|
|
| 7 |
B1 |
925 |
872 |
246.78 |
|
|
|
| 8 |
B1 |
539 |
508 |
23.61 |
|
|
|
| 9 |
B1 |
270 |
255 |
0.17 |
|
|
|
| 10 |
B2 |
900 |
849 |
436.45 |
|
|
|
| 11 |
B2 |
606 |
571 |
32.21 |
|
|
|
| 12 |
B2 |
520 |
491 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3901.5 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 3679.1 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.