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' |
3785 |
3785 |
65.54 |
|
|
|
2 |
A' |
1636 |
1636 |
86.42 |
|
|
|
3 |
A' |
951 |
951 |
122.71 |
|
|
|
4 |
A' |
749 |
749 |
93.34 |
|
|
|
5 |
A" |
3880 |
3880 |
173.15 |
|
|
|
6 |
A" |
960 |
960 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5980.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5980.1 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.