Vibrational Frequencies calculated at MP2/CEP-31G
| 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 |
1708 |
1651 |
86.23 |
|
|
|
| 2 |
A1 |
928 |
897 |
134.39 |
|
|
|
| 3 |
A1 |
551 |
533 |
2.84 |
|
|
|
| 4 |
A1 |
387 |
374 |
2.56 |
|
|
|
| 5 |
A1 |
243 |
235 |
0.36 |
|
|
|
| 6 |
A2 |
143 |
138 |
0.00 |
|
|
|
| 7 |
B1 |
476 |
460 |
15.73 |
|
|
|
| 8 |
B1 |
309 |
298 |
0.26 |
|
|
|
| 9 |
B2 |
1178 |
1138 |
106.52 |
|
|
|
| 10 |
B2 |
934 |
902 |
97.29 |
|
|
|
| 11 |
B2 |
420 |
406 |
0.22 |
|
|
|
| 12 |
B2 |
170 |
165 |
3.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3723.9 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 3598.4 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.