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 |
3277 |
3127 |
10.53 |
|
|
|
| 2 |
A1 |
1794 |
1712 |
44.98 |
|
|
|
| 3 |
A1 |
1304 |
1244 |
34.03 |
|
|
|
| 4 |
A1 |
1034 |
987 |
65.35 |
|
|
|
| 5 |
A1 |
236 |
226 |
2.75 |
|
|
|
| 6 |
A2 |
863 |
823 |
0.00 |
|
|
|
| 7 |
A2 |
507 |
483 |
0.00 |
|
|
|
| 8 |
B1 |
800 |
764 |
35.01 |
|
|
|
| 9 |
B2 |
3252 |
3103 |
1.52 |
|
|
|
| 10 |
B2 |
1417 |
1352 |
36.73 |
|
|
|
| 11 |
B2 |
1167 |
1113 |
107.28 |
|
|
|
| 12 |
B2 |
780 |
745 |
31.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8215.3 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 7838.2 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.