Vibrational Frequencies calculated at MP2=FULL/aug-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' |
1966 |
1906 |
0.00 |
|
|
|
2 |
A2" |
735 |
712 |
364.52 |
|
|
|
3 |
E' |
1969 |
1909 |
270.16 |
|
|
|
3 |
E' |
1969 |
1909 |
270.16 |
|
|
|
4 |
E' |
808 |
783 |
239.88 |
|
|
|
4 |
E' |
808 |
783 |
239.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4128.0 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4000.8 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.