Vibrational Frequencies calculated at CISD/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' |
3956 |
3678 |
133.44 |
|
|
|
2 |
A' |
1911 |
1777 |
535.44 |
|
|
|
3 |
A' |
1503 |
1398 |
321.47 |
|
|
|
4 |
A' |
1431 |
1331 |
122.54 |
|
|
|
5 |
A' |
1058 |
984 |
142.55 |
|
|
|
6 |
A' |
750 |
698 |
1.32 |
|
|
|
7 |
A' |
652 |
607 |
12.17 |
|
|
|
8 |
A" |
873 |
811 |
20.35 |
|
|
|
9 |
A" |
526 |
489 |
129.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6330.0 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 5885.7 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.