Vibrational Frequencies calculated at MP3=FULL/aug-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 |
A1 |
1873 |
1873 |
607.02 |
|
|
|
2 |
A1 |
977 |
977 |
104.86 |
|
|
|
3 |
A1 |
865 |
865 |
31.70 |
|
|
|
4 |
A1 |
554 |
554 |
119.50 |
|
|
|
5 |
B1 |
866 |
866 |
21.86 |
|
|
|
6 |
B1 |
175 |
175 |
48.21 |
|
|
|
7 |
B2 |
1150 |
1150 |
604.04 |
|
|
|
8 |
B2 |
725 |
725 |
0.28 |
|
|
|
9 |
B2 |
528 |
528 |
10.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3855.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3855.5 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.