Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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 |
1351 |
1283 |
162.61 |
|
|
|
| 2 |
A1 |
807 |
767 |
212.09 |
|
|
|
| 3 |
A1 |
536 |
509 |
147.19 |
|
|
|
| 4 |
B1 |
766 |
727 |
10.25 |
|
|
|
| 5 |
B2 |
2015 |
1913 |
314.46 |
|
|
|
| 6 |
B2 |
563 |
535 |
7.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3019.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2866.5 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.