Vibrational Frequencies calculated at MP3=FULL/6-31G*
| 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' |
1952 |
1831 |
416.24 |
|
|
|
| 2 |
A' |
1432 |
1344 |
208.40 |
|
|
|
| 3 |
A' |
1054 |
989 |
6.35 |
|
|
|
| 4 |
A' |
880 |
826 |
178.11 |
|
|
|
| 5 |
A' |
706 |
663 |
0.64 |
|
|
|
| 6 |
A' |
535 |
502 |
9.34 |
|
|
|
| 7 |
A' |
344 |
322 |
1.66 |
|
|
|
| 8 |
A" |
748 |
702 |
16.90 |
|
|
|
| 9 |
A" |
142 |
134 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3896.7 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 3656.3 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.