Vibrational Frequencies calculated at MP2=FULL/6-31G*
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' |
3223 |
3036 |
13.39 |
|
|
|
2 |
A' |
1546 |
1456 |
9.83 |
|
|
|
3 |
A' |
1208 |
1139 |
102.44 |
|
|
|
4 |
A' |
763 |
719 |
26.38 |
|
|
|
5 |
A" |
3377 |
3182 |
19.48 |
|
|
|
6 |
A" |
1214 |
1144 |
7.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5665.2 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5337.7 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.