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 |
A1 |
2007 |
1918 |
450.06 |
|
|
|
| 2 |
A1 |
1000 |
956 |
56.10 |
|
|
|
| 3 |
A1 |
596 |
570 |
5.91 |
|
|
|
| 4 |
B1 |
801 |
766 |
39.20 |
|
|
|
| 5 |
B2 |
1318 |
1259 |
410.42 |
|
|
|
| 6 |
B2 |
635 |
607 |
8.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3178.9 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 3037.4 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.