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 |
A1 |
2815 |
2630 |
90.85 |
|
|
|
| 2 |
A1 |
774 |
723 |
37.01 |
|
|
|
| 3 |
A1 |
309 |
288 |
1.31 |
|
|
|
| 4 |
B1 |
832 |
777 |
21.14 |
|
|
|
| 5 |
B2 |
1172 |
1095 |
256.63 |
|
|
|
| 6 |
B2 |
957 |
894 |
225.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3428.8 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3203.9 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.