Vibrational Frequencies calculated at QCISD/aug-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 |
1864 |
1794 |
311.43 |
|
|
|
| 2 |
A1 |
442 |
426 |
5.78 |
|
|
|
| 3 |
A1 |
185 |
178 |
0.37 |
|
|
|
| 4 |
B1 |
530 |
511 |
2.30 |
|
|
|
| 5 |
B2 |
786 |
756 |
430.78 |
|
|
|
| 6 |
B2 |
363 |
349 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2085.2 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 2006.8 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.