Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
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 |
2526 |
2416 |
8.22 |
|
|
|
2 |
A1 |
1863 |
1782 |
1.09 |
|
|
|
3 |
A1 |
1030 |
985 |
0.13 |
|
|
|
4 |
A1 |
904 |
865 |
10.89 |
|
|
|
5 |
A2 |
1226 |
1173 |
0.00 |
|
|
|
6 |
B1 |
2544 |
2433 |
23.37 |
|
|
|
7 |
B1 |
866 |
828 |
10.35 |
|
|
|
8 |
B2 |
1547 |
1479 |
510.04 |
|
|
|
9 |
B2 |
1132 |
1083 |
148.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6818.8 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 6521.5 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.