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' |
3755 |
3565 |
147.82 |
|
|
|
| 2 |
A' |
2230 |
2117 |
86.07 |
|
|
|
| 3 |
A' |
1257 |
1194 |
119.65 |
|
|
|
| 4 |
A' |
1057 |
1003 |
58.76 |
|
|
|
| 5 |
A' |
418 |
397 |
15.01 |
|
|
|
| 6 |
A" |
461 |
438 |
0.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4589.0 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4356.8 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.