Vibrational Frequencies calculated at MP2/CEP-31G
| 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 |
3142 |
3036 |
2.70 |
|
|
|
| 2 |
A1 |
2784 |
2690 |
37.40 |
|
|
|
| 3 |
A1 |
1477 |
1427 |
55.39 |
|
|
|
| 4 |
A1 |
1295 |
1252 |
1.05 |
|
|
|
| 5 |
B1 |
770 |
744 |
154.85 |
|
|
|
| 6 |
B1 |
622 |
601 |
1.19 |
|
|
|
| 7 |
B2 |
3236 |
3127 |
6.36 |
|
|
|
| 8 |
B2 |
954 |
922 |
51.01 |
|
|
|
| 9 |
B2 |
464 |
449 |
5.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7372.1 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7123.7 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.