Vibrational Frequencies calculated at QCISD/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' |
674 |
647 |
0.00 |
|
|
|
2 |
A2" |
295 |
283 |
149.33 |
|
|
|
3 |
E' |
948 |
909 |
128.59 |
|
|
|
3 |
E' |
948 |
909 |
128.59 |
|
|
|
4 |
E' |
236 |
226 |
41.16 |
|
|
|
4 |
E' |
236 |
226 |
41.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1667.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1600.1 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.