Vibrational Frequencies calculated at CCSD=FULL/TZVP
| 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 |
2417 |
2290 |
66.14 |
|
|
|
| 2 |
A1 |
846 |
801 |
92.86 |
|
|
|
| 3 |
A1 |
409 |
388 |
84.52 |
|
|
|
| 4 |
E |
987 |
935 |
285.57 |
|
|
|
| 4 |
E |
987 |
935 |
285.57 |
|
|
|
| 5 |
E |
833 |
789 |
38.96 |
|
|
|
| 6 |
E |
289 |
274 |
15.30 |
|
|
|
| 5 |
E |
833 |
789 |
38.96 |
|
|
|
| 6 |
E |
289 |
274 |
15.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3944.4 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 3737.4 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.