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 |
1715 |
1652 |
85.05 |
|
|
|
| 2 |
A1 |
930 |
896 |
135.82 |
|
|
|
| 3 |
A1 |
547 |
527 |
3.99 |
|
|
|
| 4 |
A1 |
384 |
370 |
2.40 |
|
|
|
| 5 |
A1 |
246 |
236 |
0.11 |
|
|
|
| 6 |
A2 |
145 |
140 |
0.00 |
|
|
|
| 7 |
B1 |
521 |
502 |
13.26 |
|
|
|
| 8 |
B1 |
312 |
301 |
0.62 |
|
|
|
| 9 |
B2 |
1175 |
1132 |
120.03 |
|
|
|
| 10 |
B2 |
906 |
872 |
80.54 |
|
|
|
| 11 |
B2 |
427 |
411 |
0.41 |
|
|
|
| 12 |
B2 |
175 |
168 |
4.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3741.8 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3603.7 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.