Vibrational Frequencies calculated at MP2=FULL/cc-pCVTZ
| 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 |
3115 |
2962 |
25.53 |
|
|
|
| 2 |
A1 |
1509 |
1435 |
2.54 |
|
|
|
| 3 |
A1 |
1107 |
1053 |
3.42 |
|
|
|
| 4 |
B1 |
1029 |
979 |
42.65 |
|
|
|
| 5 |
B2 |
3210 |
3053 |
4.96 |
|
|
|
| 6 |
B2 |
1017 |
967 |
2.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5493.2 cm
-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 5224.6 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.