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 |
3162 |
2955 |
47.63 |
93.67 |
0.11 |
0.20 |
| 2 |
A1 |
1615 |
1509 |
5.70 |
8.11 |
0.74 |
0.85 |
| 3 |
A1 |
1152 |
1076 |
97.82 |
4.65 |
0.20 |
0.33 |
| 4 |
A1 |
525 |
491 |
5.32 |
1.70 |
0.72 |
0.84 |
| 5 |
A2 |
1311 |
1225 |
0.00 |
12.72 |
0.75 |
0.86 |
| 6 |
B1 |
3248 |
3035 |
61.02 |
42.44 |
0.75 |
0.86 |
| 7 |
B1 |
1221 |
1141 |
22.12 |
2.32 |
0.75 |
0.86 |
| 8 |
B2 |
1531 |
1430 |
47.40 |
4.84 |
0.75 |
0.86 |
| 9 |
B2 |
1167 |
1090 |
201.95 |
3.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7465.7 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6975.9 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.