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 |
A' |
3123 |
3048 |
3220.98 |
|
|
|
| 2 |
A' |
2373 |
2316 |
5004.83 |
|
|
|
| 3 |
A' |
1358 |
1325 |
2.30 |
|
|
|
| 4 |
A' |
920 |
898 |
132.52 |
|
|
|
| 5 |
A' |
523 |
511 |
54.50 |
|
|
|
| 6 |
A" |
1061 |
1035 |
0.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4679.0 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 4566.7 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.