Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVQZ
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 |
2430 |
2430 |
29.00 |
|
|
|
2 |
A1 |
1029 |
1029 |
22.34 |
|
|
|
3 |
E |
2437 |
2437 |
55.51 |
|
|
|
3 |
E |
2437 |
2437 |
55.51 |
|
|
|
4 |
E |
1163 |
1163 |
13.80 |
|
|
|
4 |
E |
1163 |
1163 |
13.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5330.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5330.1 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.