Vibrational Frequencies calculated at QCISD/6-31G
| 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 |
1237 |
1192 |
0.00 |
|
|
|
| 2 |
Ag |
763 |
735 |
0.00 |
|
|
|
| 3 |
Ag |
315 |
303 |
0.00 |
|
|
|
| 4 |
Au |
85 |
82 |
0.00 |
|
|
|
| 5 |
B1u |
1165 |
1123 |
349.18 |
|
|
|
| 6 |
B1u |
720 |
694 |
169.85 |
|
|
|
| 7 |
B2g |
605 |
583 |
0.00 |
|
|
|
| 8 |
B2u |
1511 |
1456 |
423.59 |
|
|
|
| 9 |
B2u |
237 |
228 |
0.25 |
|
|
|
| 10 |
B3g |
1495 |
1441 |
0.00 |
|
|
|
| 11 |
B3g |
456 |
439 |
0.00 |
|
|
|
| 12 |
B3u |
412 |
397 |
11.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4500.2 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 4336.4 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.