Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
2760 |
2594 |
0.02 |
|
|
|
| 2 |
A |
925 |
869 |
0.42 |
|
|
|
| 3 |
A |
552 |
519 |
0.03 |
|
|
|
| 4 |
A |
461 |
433 |
16.41 |
|
|
|
| 5 |
B |
2763 |
2597 |
0.68 |
|
|
|
| 6 |
B |
926 |
870 |
7.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4193.2 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 3941.2 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.