Vibrational Frequencies calculated at QCISD(T)/aug-cc-pVTZ
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' |
3720 |
3597 |
|
|
|
|
2 |
A' |
1735 |
1677 |
|
|
|
|
3 |
A' |
1342 |
1297 |
|
|
|
|
4 |
A' |
1315 |
1272 |
|
|
|
|
5 |
A' |
889 |
860 |
|
|
|
|
6 |
A' |
650 |
629 |
|
|
|
|
7 |
A' |
582 |
562 |
|
|
|
|
8 |
A" |
770 |
744 |
|
|
|
|
9 |
A" |
477 |
462 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5740.0 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 5549.5 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.