Vibrational Frequencies calculated at MP3/6-31+G**
| 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 |
3058 |
2846 |
46.73 |
|
|
|
| 2 |
A1 |
1860 |
1731 |
86.05 |
|
|
|
| 3 |
A1 |
1593 |
1482 |
5.10 |
|
|
|
| 4 |
B1 |
1222 |
1137 |
5.04 |
|
|
|
| 5 |
B2 |
3142 |
2924 |
95.26 |
|
|
|
| 6 |
B2 |
1303 |
1213 |
12.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6089.4 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5666.1 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.