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 |
A' |
1003 |
962 |
68.79 |
|
|
|
2 |
A' |
639 |
613 |
144.32 |
|
|
|
3 |
A' |
508 |
488 |
37.31 |
|
|
|
4 |
A' |
370 |
355 |
2.07 |
|
|
|
5 |
A" |
1156 |
1109 |
162.10 |
|
|
|
6 |
A" |
322 |
308 |
10.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1998.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1917.8 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.