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 |
A1 |
1212 |
1153 |
117.71 |
|
|
|
| 2 |
A1 |
547 |
521 |
125.34 |
|
|
|
| 3 |
A1 |
383 |
364 |
9.05 |
|
|
|
| 4 |
A1 |
217 |
207 |
0.10 |
|
|
|
| 5 |
A2 |
264 |
251 |
0.00 |
|
|
|
| 6 |
B1 |
552 |
525 |
337.17 |
|
|
|
| 7 |
B1 |
355 |
337 |
14.27 |
|
|
|
| 8 |
B2 |
1489 |
1417 |
130.18 |
|
|
|
| 9 |
B2 |
359 |
342 |
12.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2689.3 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 2558.3 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.