Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVDZ
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 |
3313 |
3313 |
48.95 |
|
|
|
2 |
A1 |
1511 |
1511 |
13.95 |
|
|
|
3 |
A1 |
967 |
967 |
30.79 |
|
|
|
4 |
E |
3386 |
3386 |
3.64 |
|
|
|
4 |
E |
3386 |
3386 |
3.64 |
|
|
|
5 |
E |
1661 |
1661 |
16.49 |
|
|
|
5 |
E |
1661 |
1661 |
16.49 |
|
|
|
6 |
E |
1146 |
1146 |
15.76 |
|
|
|
6 |
E |
1146 |
1146 |
15.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9087.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9087.3 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.