Vibrational Frequencies calculated at MP2/LANL2DZ
| 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 |
971 |
935 |
199.80 |
|
|
|
| 2 |
A1 |
657 |
633 |
129.93 |
|
|
|
| 3 |
A1 |
596 |
574 |
220.84 |
|
|
|
| 4 |
A1 |
448 |
431 |
67.00 |
|
|
|
| 5 |
A1 |
316 |
304 |
34.02 |
|
|
|
| 6 |
A2 |
263 |
253 |
0.00 |
|
|
|
| 7 |
B1 |
1069 |
1030 |
226.39 |
|
|
|
| 8 |
B1 |
410 |
395 |
64.75 |
|
|
|
| 9 |
B1 |
112 |
108 |
43.75 |
|
|
|
| 10 |
B2 |
643 |
619 |
236.16 |
|
|
|
| 11 |
B2 |
482 |
464 |
121.98 |
|
|
|
| 12 |
B2 |
339 |
327 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3152.3 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3036.0 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.