Vibrational Frequencies calculated at MP2/cc-pCVTZ
| 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 |
843 |
804 |
0.00 |
|
|
|
| 2 |
Ag |
624 |
595 |
0.00 |
|
|
|
| 3 |
B1u |
776 |
740 |
14.97 |
|
|
|
| 4 |
B2u |
793 |
756 |
3.55 |
|
|
|
| 5 |
B3g |
881 |
840 |
0.00 |
|
|
|
| 6 |
B3u |
475 |
453 |
18.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2196.7 cm
-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 2093.9 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.