Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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' |
3137 |
2962 |
19.35 |
|
|
|
2 |
A' |
1821 |
1720 |
283.77 |
|
|
|
3 |
A' |
1358 |
1282 |
35.82 |
|
|
|
4 |
A' |
752 |
710 |
221.94 |
|
|
|
5 |
A' |
460 |
434 |
12.17 |
|
|
|
6 |
A" |
965 |
911 |
1.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4245.6 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 4010.0 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.