Vibrational Frequencies calculated at MP2=FULL/6-31G*
| 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' |
3216 |
3030 |
36.47 |
|
|
|
| 2 |
A' |
1205 |
1135 |
87.01 |
|
|
|
| 3 |
A' |
1093 |
1029 |
13.62 |
|
|
|
| 4 |
A' |
541 |
510 |
5.03 |
|
|
|
| 5 |
A" |
1408 |
1327 |
89.07 |
|
|
|
| 6 |
A" |
1232 |
1161 |
191.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4347.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4096.0 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.