Vibrational Frequencies calculated at CCSD=FULL/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 |
3122 |
2960 |
22.77 |
|
|
|
2 |
A1 |
1412 |
1338 |
12.78 |
|
|
|
3 |
A1 |
762 |
722 |
23.56 |
|
|
|
4 |
E |
3204 |
3038 |
5.42 |
|
|
|
4 |
E |
3204 |
3038 |
5.42 |
|
|
|
5 |
E |
1519 |
1440 |
5.16 |
|
|
|
5 |
E |
1519 |
1440 |
5.16 |
|
|
|
6 |
E |
1048 |
994 |
2.17 |
|
|
|
6 |
E |
1048 |
994 |
2.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8418.6 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 7981.7 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.