Vibrational Frequencies calculated at CCSD/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 |
3096 |
2959 |
23.02 |
|
|
|
2 |
A1 |
1409 |
1347 |
12.55 |
|
|
|
3 |
A1 |
755 |
722 |
24.57 |
|
|
|
4 |
E |
3196 |
3055 |
4.08 |
|
|
|
4 |
E |
3196 |
3055 |
4.08 |
|
|
|
5 |
E |
1513 |
1446 |
5.31 |
|
|
|
5 |
E |
1513 |
1446 |
5.31 |
|
|
|
6 |
E |
1052 |
1005 |
1.59 |
|
|
|
6 |
E |
1052 |
1005 |
1.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8391.0 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 8020.1 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.