Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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 |
3122 |
9.61 |
|
|
|
| 2 |
A1 |
1784 |
1690 |
45.33 |
|
|
|
| 3 |
A1 |
1305 |
1236 |
38.91 |
|
|
|
| 4 |
A1 |
1034 |
979 |
61.91 |
|
|
|
| 5 |
A1 |
235 |
222 |
2.45 |
|
|
|
| 6 |
A2 |
853 |
808 |
0.00 |
|
|
|
| 7 |
A2 |
516 |
489 |
0.00 |
|
|
|
| 8 |
B1 |
797 |
755 |
43.21 |
|
|
|
| 9 |
B2 |
3273 |
3100 |
2.32 |
|
|
|
| 10 |
B2 |
1422 |
1347 |
32.53 |
|
|
|
| 11 |
B2 |
1165 |
1104 |
113.64 |
|
|
|
| 12 |
B2 |
784 |
743 |
31.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8232.3 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7796.8 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.