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 |
854 |
815 |
46.14 |
|
|
|
| 2 |
A1 |
396 |
378 |
84.04 |
|
|
|
| 3 |
E |
1013 |
967 |
98.72 |
|
|
|
| 3 |
E |
1013 |
967 |
98.72 |
|
|
|
| 4 |
E |
290 |
277 |
17.01 |
|
|
|
| 4 |
E |
290 |
277 |
17.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1927.6 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1839.9 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.