Vibrational Frequencies calculated at MP2/3-21G
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 |
1098 |
1048 |
173.58 |
|
|
|
2 |
A1 |
813 |
776 |
148.54 |
|
|
|
3 |
A1 |
566 |
541 |
12.47 |
|
|
|
4 |
B1 |
659 |
629 |
8.72 |
|
|
|
5 |
B2 |
1786 |
1704 |
13.02 |
|
|
|
6 |
B2 |
490 |
468 |
7.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2705.9 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 2582.8 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.