Vibrational Frequencies calculated at CCSD(T)/CEP-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 |
A1 |
2948 |
2781 |
|
|
|
|
| 2 |
A1 |
1757 |
1657 |
|
|
|
|
| 3 |
A1 |
1524 |
1438 |
|
|
|
|
| 4 |
B1 |
1157 |
1091 |
|
|
|
|
| 5 |
B2 |
3029 |
2857 |
|
|
|
|
| 6 |
B2 |
1248 |
1177 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5832.0 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 5500.2 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.