Vibrational Frequencies calculated at QCISD/daug-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 |
A1 |
1992 |
1992 |
465.51 |
|
|
|
| 2 |
A1 |
993 |
993 |
58.66 |
|
|
|
| 3 |
A1 |
591 |
591 |
5.69 |
|
|
|
| 4 |
B1 |
793 |
793 |
37.54 |
|
|
|
| 5 |
B2 |
1295 |
1295 |
410.31 |
|
|
|
| 6 |
B2 |
629 |
629 |
8.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3147.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3147.0 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.