Vibrational Frequencies calculated at QCISD(T)/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 |
A' |
3697 |
3614 |
|
|
|
|
2 |
A' |
1733 |
1694 |
|
|
|
|
3 |
A' |
1339 |
1309 |
|
|
|
|
4 |
A' |
1314 |
1285 |
|
|
|
|
5 |
A' |
868 |
848 |
|
|
|
|
6 |
A' |
631 |
617 |
|
|
|
|
7 |
A' |
565 |
552 |
|
|
|
|
8 |
A" |
754 |
737 |
|
|
|
|
9 |
A" |
471 |
460 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5685.0 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 5558.8 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.