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 |
3767 |
3576 |
79.23 |
|
|
|
2 |
A |
1188 |
1128 |
66.95 |
|
|
|
3 |
A |
1152 |
1093 |
95.37 |
|
|
|
4 |
A |
625 |
594 |
151.09 |
|
|
|
5 |
A |
418 |
397 |
112.44 |
|
|
|
6 |
A |
327 |
311 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3738.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3549.2 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.