Vibrational Frequencies calculated at CCD/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 |
2284 |
2185 |
28.01 |
|
|
|
2 |
A1 |
1021 |
977 |
247.58 |
|
|
|
3 |
A1 |
870 |
832 |
42.76 |
|
|
|
4 |
E |
2294 |
2195 |
138.25 |
|
|
|
5 |
E |
2294 |
2195 |
138.25 |
|
|
|
6 |
E |
969 |
927 |
107.41 |
|
|
|
7 |
E |
969 |
927 |
107.41 |
|
|
|
8 |
E |
738 |
706 |
65.47 |
|
|
|
9 |
E |
738 |
706 |
65.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6088.3 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5824.7 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.