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 |
1068 |
1019 |
195.59 |
|
|
|
2 |
A1 |
416 |
397 |
29.24 |
|
|
|
3 |
A1 |
263 |
251 |
1.45 |
|
|
|
4 |
B1 |
423 |
404 |
1.41 |
|
|
|
5 |
B2 |
678 |
647 |
244.19 |
|
|
|
6 |
B2 |
283 |
270 |
0.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1565.1 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1493.9 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.