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 |
A1 |
3224 |
3076 |
4.60 |
|
|
|
| 2 |
A1 |
1807 |
1724 |
264.51 |
|
|
|
| 3 |
A1 |
1433 |
1367 |
3.69 |
|
|
|
| 4 |
A1 |
947 |
904 |
76.35 |
|
|
|
| 5 |
A1 |
556 |
531 |
5.48 |
|
|
|
| 6 |
A2 |
734 |
700 |
0.00 |
|
|
|
| 7 |
B1 |
823 |
785 |
72.55 |
|
|
|
| 8 |
B1 |
634 |
605 |
2.47 |
|
|
|
| 9 |
B2 |
3331 |
3178 |
0.00 |
|
|
|
| 10 |
B2 |
1363 |
1301 |
234.06 |
|
|
|
| 11 |
B2 |
981 |
936 |
15.52 |
|
|
|
| 12 |
B2 |
439 |
419 |
1.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8135.6 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 7762.1 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.