Vibrational Frequencies calculated at MP2/aug-cc-pV(T+d)Z
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
835 |
835 |
0.00 |
|
|
|
| 2 |
Ag |
613 |
613 |
0.00 |
|
|
|
| 3 |
B1u |
779 |
779 |
18.57 |
|
|
|
| 4 |
B2u |
783 |
783 |
5.05 |
|
|
|
| 5 |
B3g |
874 |
874 |
0.00 |
|
|
|
| 6 |
B3u |
469 |
469 |
16.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2176.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2176.6 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.