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 |
A' |
3461 |
3076 |
20.32 |
|
|
|
2 |
A' |
1860 |
1653 |
6.21 |
|
|
|
3 |
A' |
1369 |
1217 |
29.54 |
|
|
|
4 |
A' |
1272 |
1131 |
2.05 |
|
|
|
5 |
A" |
3660 |
3254 |
26.73 |
|
|
|
6 |
A" |
1436 |
1276 |
7.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6528.6 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5803.3 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.