Vibrational Frequencies calculated at CCSD/cc-pVQZ
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 |
2241 |
2130 |
7.32 |
|
|
|
2 |
A1 |
781 |
743 |
66.92 |
|
|
|
3 |
E |
2272 |
2159 |
108.67 |
|
|
|
3 |
E |
2272 |
2159 |
108.67 |
|
|
|
4 |
E |
949 |
902 |
63.55 |
|
|
|
4 |
E |
949 |
902 |
63.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4731.7 cm
-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 4497.5 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.