Vibrational Frequencies calculated at MP2/6-31G*
| 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' |
3884 |
3662 |
88.95 |
|
|
|
| 2 |
A' |
3762 |
3547 |
15.75 |
|
|
|
| 3 |
A' |
3707 |
3496 |
216.76 |
|
|
|
| 4 |
A' |
1767 |
1666 |
89.15 |
|
|
|
| 5 |
A' |
1733 |
1634 |
87.56 |
|
|
|
| 6 |
A' |
437 |
412 |
40.27 |
|
|
|
| 7 |
A' |
214 |
202 |
171.24 |
|
|
|
| 8 |
A' |
144 |
136 |
262.02 |
|
|
|
| 9 |
A" |
3894 |
3672 |
67.57 |
|
|
|
| 10 |
A" |
676 |
637 |
162.80 |
|
|
|
| 11 |
A" |
159 |
150 |
186.08 |
|
|
|
| 12 |
A" |
90 |
85 |
47.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10233.5 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 9650.2 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.