Vibrational Frequencies calculated at MP4/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 |
3460 |
3367 |
|
|
|
|
2 |
A1 |
1062 |
1033 |
|
|
|
|
3 |
E |
3594 |
3498 |
|
|
|
|
3 |
E |
3594 |
3498 |
|
|
|
|
4 |
E |
1671 |
1626 |
|
|
|
|
4 |
E |
1670 |
1625 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7525.4 cm
-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 7323.7 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.