Vibrational Frequencies calculated at QCISD(T)/TZVP
| 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 |
892 |
860 |
|
|
|
|
| 2 |
Ag |
622 |
599 |
|
|
|
|
| 3 |
B1u |
647 |
623 |
|
|
|
|
| 4 |
B2u |
746 |
718 |
|
|
|
|
| 5 |
B3g |
903 |
870 |
|
|
|
|
| 6 |
B3u |
432 |
416 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2121.0 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 2042.9 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.