Vibrational Frequencies calculated at QCISD/TZVP
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 |
2443 |
2333 |
47.86 |
|
|
|
2 |
A1 |
1060 |
1013 |
28.55 |
|
|
|
3 |
E |
2447 |
2338 |
90.26 |
|
|
|
3 |
E |
2447 |
2338 |
90.26 |
|
|
|
4 |
E |
1168 |
1116 |
14.96 |
|
|
|
4 |
E |
1168 |
1116 |
14.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5366.4 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 5126.5 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.