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' |
3175 |
3015 |
25.65 |
|
|
|
2 |
A' |
1879 |
1783 |
234.88 |
|
|
|
3 |
A' |
1406 |
1335 |
0.42 |
|
|
|
4 |
A' |
1107 |
1051 |
252.07 |
|
|
|
5 |
A' |
676 |
641 |
20.15 |
|
|
|
6 |
A" |
1060 |
1007 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4651.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4416.2 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.