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 |
A' |
3671 |
3547 |
104.85 |
|
|
|
| 2 |
A' |
2046 |
1977 |
28.11 |
|
|
|
| 3 |
A' |
1198 |
1157 |
125.73 |
|
|
|
| 4 |
A' |
933 |
902 |
76.09 |
|
|
|
| 5 |
A' |
381 |
368 |
18.39 |
|
|
|
| 6 |
A" |
395 |
382 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4311.7 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 4166.4 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.