Vibrational Frequencies calculated at MP2/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 |
3110 |
2964 |
25.78 |
|
|
|
2 |
A1 |
1507 |
1436 |
2.68 |
|
|
|
3 |
A1 |
1103 |
1052 |
3.31 |
|
|
|
4 |
B1 |
1026 |
978 |
42.33 |
|
|
|
5 |
B2 |
3205 |
3055 |
5.16 |
|
|
|
6 |
B2 |
1015 |
967 |
2.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5482.5 cm
-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 5226.0 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.