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 |
A1 |
1950 |
1950 |
489.19 |
|
|
|
2 |
A1 |
1108 |
1108 |
136.12 |
|
|
|
3 |
A1 |
896 |
896 |
194.58 |
|
|
|
4 |
A1 |
748 |
748 |
78.80 |
|
|
|
5 |
B1 |
810 |
810 |
38.73 |
|
|
|
6 |
B1 |
303 |
303 |
81.83 |
|
|
|
7 |
B2 |
1232 |
1232 |
483.54 |
|
|
|
8 |
B2 |
801 |
801 |
41.04 |
|
|
|
9 |
B2 |
586 |
586 |
1.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4216.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4216.7 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.