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' |
3459 |
3284 |
2.37 |
|
|
|
2 |
A' |
1354 |
1285 |
54.30 |
|
|
|
3 |
A' |
1031 |
979 |
23.46 |
|
|
|
4 |
A' |
520 |
494 |
2.35 |
|
|
|
5 |
A" |
1490 |
1415 |
23.95 |
|
|
|
6 |
A" |
959 |
911 |
137.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4406.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4183.6 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.