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 |
3123 |
3048 |
0.16 |
|
|
|
| 2 |
A1 |
1593 |
1555 |
63.86 |
|
|
|
| 3 |
A1 |
1430 |
1396 |
2.42 |
|
|
|
| 4 |
A1 |
544 |
531 |
10.88 |
|
|
|
| 5 |
A1 |
281 |
274 |
0.27 |
|
|
|
| 6 |
A2 |
676 |
660 |
0.00 |
|
|
|
| 7 |
B1 |
804 |
785 |
72.28 |
|
|
|
| 8 |
B1 |
412 |
402 |
3.44 |
|
|
|
| 9 |
B2 |
3244 |
3167 |
1.00 |
|
|
|
| 10 |
B2 |
1115 |
1088 |
97.66 |
|
|
|
| 11 |
B2 |
752 |
734 |
71.63 |
|
|
|
| 12 |
B2 |
359 |
351 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7165.6 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6993.7 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.