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 |
1735 |
1656 |
228.16 |
|
|
|
| 2 |
A1 |
380 |
363 |
14.16 |
|
|
|
| 3 |
A1 |
169 |
161 |
0.01 |
|
|
|
| 4 |
B1 |
499 |
476 |
4.30 |
|
|
|
| 5 |
B2 |
689 |
658 |
488.32 |
|
|
|
| 6 |
B2 |
329 |
314 |
7.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1900.5 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1814.0 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.