Vibrational Frequencies calculated at MP3/cc-pVTZ
| 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 |
1485 |
1403 |
0.00 |
|
|
|
| 2 |
Ag |
876 |
828 |
0.00 |
|
|
|
| 3 |
Ag |
358 |
338 |
0.00 |
|
|
|
| 4 |
Au |
80 |
76 |
0.00 |
|
|
|
| 5 |
B1u |
1406 |
1328 |
404.03 |
|
|
|
| 6 |
B1u |
819 |
773 |
210.33 |
|
|
|
| 7 |
B2g |
795 |
751 |
0.00 |
|
|
|
| 8 |
B2u |
1963 |
1854 |
795.00 |
|
|
|
| 9 |
B2u |
300 |
284 |
0.08 |
|
|
|
| 10 |
B3g |
1923 |
1817 |
0.00 |
|
|
|
| 11 |
B3g |
574 |
542 |
0.00 |
|
|
|
| 12 |
B3u |
515 |
487 |
22.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5547.4 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 5240.6 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.