Vibrational Frequencies calculated at CCSD=FULL/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 |
3510 |
3338 |
6.43 |
|
|
|
| 2 |
A1 |
1362 |
1295 |
49.71 |
|
|
|
| 3 |
A1 |
645 |
613 |
5.16 |
|
|
|
| 4 |
E |
3594 |
3418 |
71.61 |
|
|
|
| 4 |
E |
3594 |
3418 |
71.61 |
|
|
|
| 5 |
E |
1682 |
1599 |
30.94 |
|
|
|
| 5 |
E |
1682 |
1599 |
30.95 |
|
|
|
| 6 |
E |
866 |
823 |
12.16 |
|
|
|
| 6 |
E |
866 |
823 |
12.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8899.4 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 8463.3 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.