Vibrational Frequencies calculated at MP2/SDD
| 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 |
1684 |
1626 |
9.34 |
|
|
|
| 2 |
A1 |
1045 |
1009 |
233.18 |
|
|
|
| 3 |
A1 |
490 |
473 |
0.13 |
|
|
|
| 4 |
A1 |
299 |
289 |
2.83 |
|
|
|
| 5 |
A1 |
156 |
151 |
2.07 |
|
|
|
| 6 |
A2 |
466 |
450 |
0.00 |
|
|
|
| 7 |
A2 |
134 |
129 |
0.00 |
|
|
|
| 8 |
B1 |
308 |
297 |
2.09 |
|
|
|
| 9 |
B2 |
1077 |
1040 |
10.30 |
|
|
|
| 10 |
B2 |
861 |
831 |
128.63 |
|
|
|
| 11 |
B2 |
401 |
387 |
0.05 |
|
|
|
| 12 |
B2 |
368 |
355 |
2.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3644.6 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 3518.2 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.