Vibrational Frequencies calculated at QCISD/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 |
A1 |
3181 |
3061 |
24.09 |
|
|
|
2 |
A1 |
1167 |
1123 |
96.53 |
|
|
|
3 |
A1 |
711 |
684 |
14.18 |
|
|
|
4 |
E |
1425 |
1371 |
54.24 |
|
|
|
4 |
E |
1425 |
1371 |
54.24 |
|
|
|
5 |
E |
1203 |
1157 |
279.01 |
|
|
|
5 |
E |
1203 |
1157 |
279.01 |
|
|
|
6 |
E |
515 |
496 |
2.86 |
|
|
|
6 |
E |
515 |
496 |
2.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5671.5 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 5458.2 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.