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' |
807 |
766 |
209.81 |
|
|
|
2 |
A' |
731 |
694 |
179.21 |
|
|
|
3 |
A' |
411 |
390 |
6.21 |
|
|
|
4 |
A' |
335 |
318 |
9.40 |
|
|
|
5 |
A" |
698 |
662 |
152.94 |
|
|
|
6 |
A" |
274 |
260 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1627.7 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1545.3 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.