Vibrational Frequencies calculated at MP3=FULL/6-31+G**
| 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 |
3880 |
3615 |
159.52 |
|
|
|
| 2 |
A |
1509 |
1406 |
344.12 |
|
|
|
| 3 |
A |
1266 |
1179 |
197.66 |
|
|
|
| 4 |
A |
1203 |
1121 |
94.84 |
|
|
|
| 5 |
A |
905 |
843 |
270.48 |
|
|
|
| 6 |
A |
835 |
778 |
184.43 |
|
|
|
| 7 |
A |
548 |
510 |
49.89 |
|
|
|
| 8 |
A |
534 |
497 |
32.54 |
|
|
|
| 9 |
A |
509 |
474 |
38.75 |
|
|
|
| 10 |
A |
415 |
387 |
37.40 |
|
|
|
| 11 |
A |
372 |
346 |
1.75 |
|
|
|
| 12 |
A |
282 |
263 |
77.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6128.1 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5708.9 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.