Vibrational Frequencies calculated at MP4/3-21G
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' |
3293 |
3193 |
|
|
|
|
2 |
A' |
3126 |
3031 |
|
|
|
|
3 |
A' |
1464 |
1420 |
|
|
|
|
4 |
A' |
1198 |
1162 |
|
|
|
|
5 |
A' |
1022 |
991 |
|
|
|
|
6 |
A' |
690 |
669 |
|
|
|
|
7 |
A' |
464 |
450 |
|
|
|
|
8 |
A" |
726 |
704 |
|
|
|
|
9 |
A" |
601 |
583 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6291.6 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 6101.6 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.