Vibrational Frequencies calculated at QCISD(T)=FULL/aug-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 |
1931 |
1873 |
|
|
|
|
2 |
A1 |
930 |
902 |
|
|
|
|
3 |
A1 |
558 |
541 |
|
|
|
|
4 |
B1 |
760 |
738 |
|
|
|
|
5 |
B2 |
1213 |
1176 |
|
|
|
|
6 |
B2 |
598 |
580 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2995.0 cm
-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 2905.4 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.