Vibrational Frequencies calculated at QCISD/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 |
Ag |
967 |
924 |
0.00 |
|
|
|
| 2 |
Ag |
667 |
637 |
0.00 |
|
|
|
| 3 |
B1u |
653 |
624 |
7.12 |
|
|
|
| 4 |
B2u |
827 |
790 |
44.08 |
|
|
|
| 5 |
B3g |
957 |
914 |
0.00 |
|
|
|
| 6 |
B3u |
488 |
466 |
21.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2279.2 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 2177.7 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.