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 |
2533 |
2472 |
0.00 |
|
|
|
| 2 |
A1 |
1212 |
1183 |
0.00 |
|
|
|
| 3 |
A1 |
850 |
830 |
0.00 |
|
|
|
| 4 |
B1 |
525 |
512 |
0.00 |
|
|
|
| 5 |
B2 |
2505 |
2445 |
113.95 |
|
|
|
| 6 |
B2 |
1154 |
1126 |
12.04 |
|
|
|
| 7 |
E |
2601 |
2538 |
144.14 |
|
|
|
| 7 |
E |
2601 |
2538 |
144.14 |
|
|
|
| 8 |
E |
1011 |
987 |
23.14 |
|
|
|
| 8 |
E |
1011 |
987 |
23.14 |
|
|
|
| 9 |
E |
444 |
433 |
5.23 |
|
|
|
| 9 |
E |
444 |
433 |
5.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8444.8 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8242.1 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.