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 |
A |
2752 |
2618 |
5.64 |
|
|
|
| 2 |
A |
959 |
913 |
1.45 |
|
|
|
| 3 |
A |
531 |
505 |
0.24 |
|
|
|
| 4 |
A |
467 |
444 |
20.27 |
|
|
|
| 5 |
B |
2754 |
2620 |
8.04 |
|
|
|
| 6 |
B |
964 |
917 |
11.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4213.7 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 4008.5 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.