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 |
2277 |
2192 |
56.39 |
|
|
|
2 |
A1 |
960 |
924 |
265.38 |
|
|
|
3 |
A1 |
551 |
530 |
70.55 |
|
|
|
4 |
E |
2288 |
2202 |
99.29 |
|
|
|
4 |
E |
2288 |
2202 |
99.29 |
|
|
|
5 |
E |
967 |
931 |
60.73 |
|
|
|
5 |
E |
967 |
931 |
60.73 |
|
|
|
6 |
E |
667 |
642 |
24.82 |
|
|
|
6 |
E |
667 |
642 |
24.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5816.7 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 5598.0 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.