Vibrational Frequencies calculated at MP3=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 |
A' |
3728 |
3728 |
254.35 |
|
|
|
2 |
A' |
2057 |
2057 |
963.34 |
|
|
|
3 |
A' |
893 |
893 |
3.49 |
|
|
|
4 |
A' |
648 |
648 |
410.51 |
|
|
|
5 |
A' |
451 |
451 |
119.78 |
|
|
|
6 |
A" |
491 |
491 |
3.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4134.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4134.2 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.