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 |
2337 |
2231 |
26.35 |
|
|
|
2 |
A1 |
1517 |
1448 |
14.17 |
|
|
|
3 |
A1 |
1067 |
1018 |
5.51 |
|
|
|
4 |
A1 |
856 |
817 |
12.17 |
|
|
|
5 |
A2 |
1165 |
1112 |
0.00 |
|
|
|
6 |
B1 |
2346 |
2239 |
55.61 |
|
|
|
7 |
B1 |
807 |
770 |
14.93 |
|
|
|
8 |
B2 |
1149 |
1097 |
0.72 |
|
|
|
9 |
B2 |
718i |
686i |
732.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5262.9 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 5023.4 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.