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' |
3106 |
3031 |
14.76 |
|
|
|
2 |
A' |
1458 |
1423 |
6.29 |
|
|
|
3 |
A' |
1037 |
1013 |
107.19 |
|
|
|
4 |
A' |
744 |
726 |
29.19 |
|
|
|
5 |
A" |
3295 |
3216 |
17.34 |
|
|
|
6 |
A" |
1134 |
1107 |
6.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5386.9 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 5257.6 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.