Vibrational Frequencies calculated at MP2/CEP-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 |
3250 |
3086 |
2.38 |
|
|
|
| 2 |
A1 |
1786 |
1696 |
259.54 |
|
|
|
| 3 |
A1 |
1421 |
1349 |
4.48 |
|
|
|
| 4 |
A1 |
926 |
879 |
75.48 |
|
|
|
| 5 |
A1 |
538 |
510 |
5.45 |
|
|
|
| 6 |
A2 |
710 |
674 |
0.00 |
|
|
|
| 7 |
B1 |
716 |
680 |
91.65 |
|
|
|
| 8 |
B1 |
575 |
546 |
8.95 |
|
|
|
| 9 |
B2 |
3366 |
3195 |
0.31 |
|
|
|
| 10 |
B2 |
1325 |
1258 |
271.14 |
|
|
|
| 11 |
B2 |
952 |
904 |
12.83 |
|
|
|
| 12 |
B2 |
416 |
395 |
0.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7989.8 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7585.5 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.