Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
| 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 |
901 |
856 |
107.55 |
12.00 |
0.00 |
0.01 |
| 2 |
A1 |
560 |
532 |
2.65 |
11.15 |
0.40 |
0.57 |
| 3 |
A1 |
529 |
503 |
21.29 |
2.55 |
0.11 |
0.20 |
| 4 |
A1 |
225 |
214 |
0.92 |
0.33 |
0.60 |
0.75 |
| 5 |
A2 |
465 |
442 |
0.00 |
0.85 |
0.75 |
0.86 |
| 6 |
B1 |
874 |
830 |
175.17 |
3.50 |
0.75 |
0.86 |
| 7 |
B1 |
351 |
333 |
9.99 |
0.05 |
0.75 |
0.86 |
| 8 |
B2 |
734 |
697 |
647.83 |
0.95 |
0.75 |
0.86 |
| 9 |
B2 |
533 |
506 |
0.08 |
0.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2586.5 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 2456.4 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.