Vibrational Frequencies calculated at MP3/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 |
2945 |
2945 |
37.28 |
|
|
|
| 2 |
A1 |
1695 |
1695 |
39.27 |
|
|
|
| 3 |
A1 |
1541 |
1541 |
15.38 |
|
|
|
| 4 |
B1 |
1166 |
1166 |
10.44 |
|
|
|
| 5 |
B2 |
3049 |
3049 |
108.55 |
|
|
|
| 6 |
B2 |
1262 |
1262 |
11.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5829.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5829.1 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.