Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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 |
666 |
626 |
0.00 |
4.07 |
0.74 |
0.85 |
| 2 |
Ag |
358 |
336 |
0.00 |
13.87 |
0.10 |
0.18 |
| 3 |
B1u |
544 |
511 |
152.45 |
0.00 |
0.31 |
0.47 |
| 4 |
B2u |
271 |
255 |
103.20 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
499 |
469 |
0.00 |
0.95 |
0.75 |
0.86 |
| 6 |
B3u |
67 |
63 |
107.04 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1202.2 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 1129.9 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.