Vibrational Frequencies calculated at ROMP2/6-31G**
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' |
3461 |
3461 |
|
|
|
|
2 |
A' |
3101 |
3101 |
|
|
|
|
3 |
A' |
1843 |
1843 |
|
|
|
|
4 |
A' |
1072 |
1072 |
|
|
|
|
5 |
A' |
815 |
815 |
|
|
|
|
6 |
A" |
906 |
906 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5598.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5598.2 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.