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 |
1697 |
1615 |
194.23 |
|
|
|
2 |
A1 |
520 |
494 |
28.79 |
|
|
|
3 |
A1 |
308 |
293 |
0.14 |
|
|
|
4 |
B1 |
579 |
551 |
8.43 |
|
|
|
5 |
B2 |
735 |
699 |
524.69 |
|
|
|
6 |
B2 |
416 |
396 |
12.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2127.9 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 2024.2 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.