Vibrational Frequencies calculated at MP4=FULL/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
1934 |
1886 |
|
|
|
|
2 |
A2" |
723 |
705 |
|
|
|
|
3 |
E' |
1941 |
1893 |
|
|
|
|
3 |
E' |
1941 |
1893 |
|
|
|
|
4 |
E' |
793 |
773 |
|
|
|
|
4 |
E' |
793 |
773 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4062.4 cm
-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 3961.6 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.