Vibrational Frequencies calculated at MP2/CEP-31G
| 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' |
3198 |
3090 |
30.91 |
|
|
|
| 2 |
A' |
1651 |
1595 |
195.80 |
|
|
|
| 3 |
A' |
1325 |
1280 |
1.05 |
|
|
|
| 4 |
A' |
898 |
867 |
274.48 |
|
|
|
| 5 |
A' |
568 |
549 |
26.09 |
|
|
|
| 6 |
A" |
945 |
913 |
1.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4291.8 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 4147.1 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.