Vibrational Frequencies calculated at CCSD(T)/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
3877 |
3730 |
|
|
|
|
| 2 |
Σ |
2907 |
2797 |
|
|
|
|
| 3 |
Σ |
1829 |
1760 |
|
|
|
|
| 4 |
Π |
712 |
685 |
|
|
|
|
| 4 |
Π |
712 |
685 |
|
|
|
|
| 5 |
Π |
492 |
473 |
|
|
|
|
| 5 |
Π |
492 |
473 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5510.8 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 5302.0 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.