Vibrational Frequencies calculated at CID/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 |
2280 |
2107 |
71.05 |
|
|
|
2 |
A1 |
970 |
897 |
35.31 |
|
|
|
3 |
E |
2289 |
2115 |
125.19 |
|
|
|
3 |
E |
2289 |
2115 |
125.19 |
|
|
|
4 |
E |
1059 |
978 |
15.14 |
|
|
|
4 |
E |
1059 |
978 |
15.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4972.6 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 4594.7 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.