Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
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 |
556 |
528 |
5.66 |
|
|
|
2 |
A |
499 |
474 |
34.90 |
|
|
|
3 |
A |
209 |
199 |
0.19 |
|
|
|
4 |
A |
95 |
90 |
0.10 |
|
|
|
5 |
B |
488 |
463 |
100.08 |
|
|
|
6 |
B |
247 |
235 |
5.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1047.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 994.2 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.