Vibrational Frequencies calculated at MP2=FULL/Def2TZVPP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
663 |
663 |
0.00 |
2.20 |
0.07 |
0.13 |
| 2 |
Ag |
367 |
367 |
0.00 |
0.37 |
0.20 |
0.33 |
| 3 |
B1u |
667 |
667 |
281.90 |
0.00 |
0.00 |
0.00 |
| 4 |
B2u |
571 |
571 |
293.95 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
559 |
559 |
0.00 |
0.55 |
0.75 |
0.86 |
| 6 |
B3u |
293 |
293 |
212.97 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1560.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1560.3 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.