Vibrational Frequencies calculated at CCSD/6-311G*
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 |
2390 |
2279 |
67.75 |
|
|
|
2 |
A1 |
862 |
821 |
95.87 |
|
|
|
3 |
A1 |
426 |
406 |
88.80 |
|
|
|
4 |
E |
1021 |
974 |
300.74 |
|
|
|
4 |
E |
1021 |
974 |
300.74 |
|
|
|
5 |
E |
869 |
828 |
20.30 |
|
|
|
6 |
E |
310 |
295 |
16.29 |
|
|
|
5 |
E |
869 |
828 |
20.30 |
|
|
|
6 |
E |
310 |
295 |
16.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4038.0 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 3850.2 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.