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' |
3446 |
3342 |
|
|
|
|
| 2 |
A' |
3222 |
3124 |
|
|
|
|
| 3 |
A' |
3115 |
3020 |
|
|
|
|
| 4 |
A' |
1584 |
1536 |
|
|
|
|
| 5 |
A' |
1459 |
1414 |
|
|
|
|
| 6 |
A' |
1296 |
1257 |
|
|
|
|
| 7 |
A' |
1176 |
1141 |
|
|
|
|
| 8 |
A' |
825 |
800 |
|
|
|
|
| 9 |
A' |
487 |
472 |
|
|
|
|
| 10 |
A" |
970 |
941 |
|
|
|
|
| 11 |
A" |
777 |
754 |
|
|
|
|
| 12 |
A" |
355 |
344 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9355.4 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 9072.8 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.