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 |
3279 |
3090 |
7.14 |
|
|
|
| 2 |
A1 |
1818 |
1713 |
235.17 |
|
|
|
| 3 |
A1 |
1449 |
1365 |
2.36 |
|
|
|
| 4 |
A1 |
950 |
895 |
64.89 |
|
|
|
| 5 |
A1 |
544 |
512 |
5.12 |
|
|
|
| 6 |
A2 |
741 |
698 |
0.00 |
|
|
|
| 7 |
B1 |
796 |
750 |
85.76 |
|
|
|
| 8 |
B1 |
627 |
591 |
5.91 |
|
|
|
| 9 |
B2 |
3389 |
3193 |
0.51 |
|
|
|
| 10 |
B2 |
1375 |
1296 |
221.52 |
|
|
|
| 11 |
B2 |
987 |
930 |
13.27 |
|
|
|
| 12 |
B2 |
438 |
412 |
1.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8196.4 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7722.7 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.