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 |
A |
3207 |
3207 |
5.98 |
|
|
|
2 |
A |
1299 |
1299 |
49.80 |
|
|
|
3 |
A |
1154 |
1154 |
194.04 |
|
|
|
4 |
A |
865 |
865 |
49.94 |
|
|
|
5 |
A |
774 |
774 |
26.59 |
|
|
|
6 |
A |
406 |
406 |
1.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3852.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3852.0 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.