Vibrational Frequencies calculated at MP2/3-21G*
| 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' |
1807 |
1719 |
10.90 |
|
|
|
| 2 |
A' |
1102 |
1048 |
162.92 |
|
|
|
| 3 |
A' |
990 |
941 |
1.84 |
|
|
|
| 4 |
A' |
749 |
713 |
131.62 |
|
|
|
| 5 |
A' |
543 |
516 |
13.99 |
|
|
|
| 6 |
A' |
397 |
378 |
22.84 |
|
|
|
| 7 |
A' |
264 |
251 |
0.60 |
|
|
|
| 8 |
A" |
601 |
572 |
6.25 |
|
|
|
| 9 |
A" |
119 |
113 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3285.8 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 3125.7 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.