Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
1770 |
1672 |
18.27 |
|
|
|
| 2 |
A1 |
1224 |
1156 |
283.85 |
|
|
|
| 3 |
A1 |
584 |
551 |
0.75 |
|
|
|
| 4 |
A1 |
330 |
311 |
2.34 |
|
|
|
| 5 |
A1 |
169 |
159 |
1.20 |
|
|
|
| 6 |
A2 |
549 |
519 |
0.00 |
|
|
|
| 7 |
A2 |
151 |
142 |
0.00 |
|
|
|
| 8 |
B1 |
355 |
336 |
0.70 |
|
|
|
| 9 |
B2 |
1261 |
1191 |
24.72 |
|
|
|
| 10 |
B2 |
984 |
930 |
152.28 |
|
|
|
| 11 |
B2 |
438 |
414 |
0.32 |
|
|
|
| 12 |
B2 |
422 |
399 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4118.4 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3889.9 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.