Vibrational Frequencies calculated at QCISD/daug-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 |
2254 |
2254 |
53.79 |
|
|
|
2 |
A1 |
942 |
942 |
267.09 |
|
|
|
3 |
A1 |
528 |
528 |
70.97 |
|
|
|
4 |
E |
2269 |
2269 |
94.53 |
|
|
|
4 |
E |
2269 |
2269 |
94.53 |
|
|
|
5 |
E |
950 |
950 |
61.47 |
|
|
|
5 |
E |
950 |
950 |
61.47 |
|
|
|
6 |
E |
657 |
657 |
23.67 |
|
|
|
6 |
E |
657 |
657 |
23.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5738.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5738.9 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.