Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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 |
3297 |
3097 |
7.69 |
|
|
|
| 2 |
A1 |
1796 |
1687 |
263.73 |
|
|
|
| 3 |
A1 |
1448 |
1360 |
5.06 |
|
|
|
| 4 |
A1 |
930 |
874 |
74.55 |
|
|
|
| 5 |
A1 |
536 |
504 |
5.77 |
|
|
|
| 6 |
A2 |
730 |
685 |
0.00 |
|
|
|
| 7 |
B1 |
785 |
737 |
87.16 |
|
|
|
| 8 |
B1 |
607 |
570 |
2.26 |
|
|
|
| 9 |
B2 |
3416 |
3208 |
1.22 |
|
|
|
| 10 |
B2 |
1320 |
1239 |
260.90 |
|
|
|
| 11 |
B2 |
976 |
917 |
21.67 |
|
|
|
| 12 |
B2 |
435 |
408 |
0.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8137.3 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7642.6 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.