Vibrational Frequencies calculated at MP2/3-21G*
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' |
3515 |
3344 |
85.07 |
|
|
|
2 |
A' |
2141 |
2037 |
19.19 |
|
|
|
3 |
A' |
1270 |
1208 |
116.66 |
|
|
|
4 |
A' |
977 |
929 |
71.82 |
|
|
|
5 |
A' |
412 |
392 |
18.88 |
|
|
|
6 |
A" |
408 |
388 |
3.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4361.1 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 4148.8 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.