Vibrational Frequencies calculated at MP2/CEP-121G
| 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 |
1139 |
1111 |
238.34 |
|
|
|
| 2 |
A1 |
531 |
519 |
66.89 |
|
|
|
| 3 |
A1 |
475 |
464 |
0.98 |
|
|
|
| 4 |
A1 |
345 |
336 |
18.36 |
|
|
|
| 5 |
A1 |
69 |
67 |
0.74 |
|
|
|
| 6 |
A2 |
341 |
333 |
0.00 |
|
|
|
| 7 |
B1 |
640 |
625 |
165.44 |
|
|
|
| 8 |
B1 |
350 |
341 |
9.24 |
|
|
|
| 9 |
B1 |
199 |
194 |
0.04 |
|
|
|
| 10 |
B2 |
699 |
682 |
183.54 |
|
|
|
| 11 |
B2 |
395 |
386 |
20.01 |
|
|
|
| 12 |
B2 |
335 |
327 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2758.6 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2692.4 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.