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 |
915 |
871 |
143.08 |
|
|
|
2 |
A1 |
534 |
508 |
58.94 |
|
|
|
3 |
A1 |
248 |
236 |
34.41 |
|
|
|
4 |
B1 |
272 |
259 |
101.58 |
|
|
|
5 |
B2 |
1066 |
1014 |
97.12 |
|
|
|
6 |
B2 |
209 |
199 |
16.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1621.7 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1542.7 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.