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 |
2829 |
2643 |
119.88 |
|
|
|
| 2 |
A1 |
1183 |
1105 |
109.04 |
|
|
|
| 3 |
A1 |
544 |
509 |
20.27 |
|
|
|
| 4 |
B1 |
976 |
912 |
90.99 |
|
|
|
| 5 |
B2 |
1487 |
1389 |
388.08 |
|
|
|
| 6 |
B2 |
1166 |
1090 |
0.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4093.0 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3824.5 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.