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 |
3161 |
3086 |
4.85 |
|
|
|
| 2 |
A1 |
1679 |
1639 |
203.28 |
|
|
|
| 3 |
A1 |
1434 |
1400 |
1.96 |
|
|
|
| 4 |
A1 |
819 |
799 |
60.60 |
|
|
|
| 5 |
A1 |
472 |
461 |
8.38 |
|
|
|
| 6 |
A2 |
714 |
697 |
0.00 |
|
|
|
| 7 |
B1 |
812 |
792 |
91.47 |
|
|
|
| 8 |
B1 |
516 |
503 |
4.05 |
|
|
|
| 9 |
B2 |
3290 |
3211 |
0.04 |
|
|
|
| 10 |
B2 |
1221 |
1191 |
190.94 |
|
|
|
| 11 |
B2 |
934 |
912 |
42.44 |
|
|
|
| 12 |
B2 |
403 |
393 |
0.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7727.8 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 7542.3 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.