Vibrational Frequencies calculated at MP4=FULL/cc-pVDZ
| 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 |
3039 |
2933 |
|
|
|
|
| 2 |
A1 |
1975 |
1906 |
|
|
|
|
| 3 |
A1 |
1397 |
1349 |
|
|
|
|
| 4 |
B1 |
1111 |
1072 |
|
|
|
|
| 5 |
B2 |
3109 |
3001 |
|
|
|
|
| 6 |
B2 |
941 |
908 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5786.4 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 5584.4 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.