Vibrational Frequencies calculated at MP4=FULL/6-311G**
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 |
3207 |
3083 |
|
|
|
|
2 |
A1 |
2169 |
2086 |
|
|
|
|
3 |
A1 |
1406 |
1352 |
|
|
|
|
4 |
A1 |
1128 |
1085 |
|
|
|
|
5 |
B1 |
573 |
551 |
|
|
|
|
6 |
B1 |
485 |
466 |
|
|
|
|
7 |
B2 |
3314 |
3186 |
|
|
|
|
8 |
B2 |
985 |
947 |
|
|
|
|
9 |
B2 |
435 |
418 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6850.0 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 6586.2 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.