Vibrational Frequencies calculated at CCSD/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 |
A |
2713 |
2589 |
7.21 |
|
|
|
| 2 |
A |
915 |
874 |
0.69 |
|
|
|
| 3 |
A |
515 |
492 |
0.02 |
|
|
|
| 4 |
A |
427 |
407 |
16.72 |
|
|
|
| 5 |
B |
2714 |
2590 |
9.82 |
|
|
|
| 6 |
B |
914 |
872 |
7.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4099.2 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 3912.3 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.