Vibrational Frequencies calculated at MP2=FULL/STO-3G
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' |
750 |
666 |
0.00 |
|
|
|
2 |
A2" |
268 |
239 |
78.23 |
|
|
|
3 |
E' |
1103 |
980 |
94.72 |
|
|
|
3 |
E' |
1103 |
980 |
94.72 |
|
|
|
4 |
E' |
247 |
220 |
26.47 |
|
|
|
4 |
E' |
247 |
220 |
26.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1859.3 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1652.7 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.