Vibrational Frequencies calculated at CCSD/cc-pVDZ
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 |
2251 |
2132 |
0.00 |
|
|
|
2 |
E |
983 |
931 |
0.00 |
|
|
|
2 |
E |
983 |
931 |
0.00 |
|
|
|
3 |
T2 |
2260 |
2141 |
110.66 |
|
|
|
3 |
T2 |
2260 |
2141 |
110.66 |
|
|
|
3 |
T2 |
2260 |
2141 |
110.66 |
|
|
|
4 |
T2 |
932 |
883 |
151.39 |
|
|
|
4 |
T2 |
932 |
883 |
151.39 |
|
|
|
4 |
T2 |
932 |
883 |
151.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6896.2 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 6532.8 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.