Vibrational Frequencies calculated at QCISD/6-311G*
| 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 |
1439 |
1378 |
0.00 |
|
|
|
| 2 |
Ag |
866 |
829 |
0.00 |
|
|
|
| 3 |
Ag |
362 |
346 |
0.00 |
|
|
|
| 4 |
Au |
87 |
83 |
0.00 |
|
|
|
| 5 |
B1u |
1344 |
1287 |
390.25 |
|
|
|
| 6 |
B1u |
795 |
761 |
204.58 |
|
|
|
| 7 |
B2g |
731 |
700 |
0.00 |
|
|
|
| 8 |
B2u |
1841 |
1763 |
645.06 |
|
|
|
| 9 |
B2u |
288 |
276 |
0.15 |
|
|
|
| 10 |
B3g |
1816 |
1739 |
0.00 |
|
|
|
| 11 |
B3g |
550 |
526 |
0.00 |
|
|
|
| 12 |
B3u |
487 |
466 |
19.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5302.7 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 5076.8 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.