Vibrational Frequencies calculated at MP4/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 |
2943 |
2778 |
|
|
|
|
| 2 |
A1 |
1735 |
1638 |
|
|
|
|
| 3 |
A1 |
1518 |
1433 |
|
|
|
|
| 4 |
B1 |
1160 |
1095 |
|
|
|
|
| 5 |
B2 |
3021 |
2851 |
|
|
|
|
| 6 |
B2 |
1242 |
1173 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5809.8 cm
-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 5483.3 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.