Vibrational Frequencies calculated at MP3/6-31+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 |
Ag |
1479 |
1376 |
0.00 |
|
|
|
| 2 |
Ag |
849 |
790 |
0.00 |
|
|
|
| 3 |
Ag |
348 |
324 |
0.00 |
|
|
|
| 4 |
Au |
81 |
76 |
0.00 |
|
|
|
| 5 |
B1u |
1411 |
1313 |
383.52 |
|
|
|
| 6 |
B1u |
799 |
743 |
193.11 |
|
|
|
| 7 |
B2g |
736 |
685 |
0.00 |
|
|
|
| 8 |
B2u |
1976 |
1839 |
647.52 |
|
|
|
| 9 |
B2u |
298 |
277 |
0.29 |
|
|
|
| 10 |
B3g |
1939 |
1804 |
0.00 |
|
|
|
| 11 |
B3g |
565 |
526 |
0.00 |
|
|
|
| 12 |
B3u |
491 |
457 |
23.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5485.4 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5104.2 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.