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' |
2450 |
2177 |
0.00 |
|
|
|
| 2 |
A2" |
984 |
875 |
98.46 |
|
|
|
| 3 |
E' |
1837 |
1633 |
23.13 |
|
|
|
| 3 |
E' |
1837 |
1633 |
23.13 |
|
|
|
| 4 |
E' |
606 |
538 |
2.05 |
|
|
|
| 4 |
E' |
606 |
538 |
2.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4159.9 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 3697.7 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.