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 |
A1 |
3181 |
3085 |
|
|
|
|
2 |
A1 |
2037 |
1976 |
|
|
|
|
3 |
A1 |
1469 |
1425 |
|
|
|
|
4 |
A1 |
1087 |
1054 |
|
|
|
|
5 |
B1 |
530 |
514 |
|
|
|
|
6 |
B1 |
412 |
399 |
|
|
|
|
7 |
B2 |
3305 |
3206 |
|
|
|
|
8 |
B2 |
1150 |
1115 |
|
|
|
|
9 |
B2 |
413 |
400 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6791.7 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 6586.6 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.