Vibrational Frequencies calculated at MP2/CEP-121G
| 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 |
3098 |
3024 |
13.31 |
190.78 |
0.15 |
0.25 |
| 2 |
A1 |
1714 |
1673 |
285.25 |
0.88 |
0.47 |
0.64 |
| 3 |
A1 |
1427 |
1393 |
1.90 |
16.87 |
0.55 |
0.71 |
| 4 |
A1 |
780 |
761 |
2.69 |
36.95 |
0.26 |
0.41 |
| 5 |
B1 |
790 |
771 |
124.45 |
1.96 |
0.75 |
0.86 |
| 6 |
B1 |
293 |
286 |
3.36 |
0.38 |
0.75 |
0.86 |
| 7 |
B2 |
3207 |
3130 |
0.02 |
104.76 |
0.75 |
0.86 |
| 8 |
B2 |
993 |
969 |
0.15 |
1.05 |
0.75 |
0.86 |
| 9 |
B2 |
319 |
311 |
5.34 |
0.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6310.3 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6158.8 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.