Vibrational Frequencies calculated at MP2=FULL/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 |
3320 |
3128 |
8.34 |
|
|
|
| 2 |
A1 |
1804 |
1700 |
40.06 |
|
|
|
| 3 |
A1 |
1312 |
1236 |
28.99 |
|
|
|
| 4 |
A1 |
1048 |
987 |
60.48 |
|
|
|
| 5 |
A1 |
227 |
214 |
2.36 |
|
|
|
| 6 |
A2 |
833 |
785 |
0.00 |
|
|
|
| 7 |
A2 |
497 |
469 |
0.00 |
|
|
|
| 8 |
B1 |
803 |
757 |
33.35 |
|
|
|
| 9 |
B2 |
3296 |
3105 |
1.51 |
|
|
|
| 10 |
B2 |
1441 |
1358 |
28.11 |
|
|
|
| 11 |
B2 |
1169 |
1101 |
93.92 |
|
|
|
| 12 |
B2 |
772 |
727 |
28.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8260.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7783.2 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.