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 |
1014 |
989 |
125.96 |
|
|
|
| 2 |
A1 |
580 |
566 |
128.77 |
|
|
|
| 3 |
A1 |
348 |
340 |
8.11 |
|
|
|
| 4 |
A1 |
208 |
203 |
0.76 |
|
|
|
| 5 |
A2 |
216 |
211 |
0.00 |
|
|
|
| 6 |
B1 |
596 |
582 |
177.45 |
|
|
|
| 7 |
B1 |
321 |
313 |
10.33 |
|
|
|
| 8 |
B2 |
1157 |
1129 |
345.73 |
|
|
|
| 9 |
B2 |
333 |
325 |
25.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2386.2 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2328.9 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.