Vibrational Frequencies calculated at CISD/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 |
3694 |
3418 |
22.31 |
|
|
|
| 2 |
A1 |
2594 |
2401 |
99.77 |
|
|
|
| 3 |
A1 |
1745 |
1615 |
84.73 |
|
|
|
| 4 |
A1 |
1392 |
1288 |
62.83 |
|
|
|
| 5 |
A1 |
1177 |
1089 |
0.36 |
|
|
|
| 6 |
A2 |
890 |
823 |
0.00 |
|
|
|
| 7 |
B1 |
1039 |
961 |
31.95 |
|
|
|
| 8 |
B1 |
616 |
570 |
254.65 |
|
|
|
| 9 |
B2 |
3791 |
3507 |
20.80 |
|
|
|
| 10 |
B2 |
2671 |
2471 |
177.24 |
|
|
|
| 11 |
B2 |
1178 |
1090 |
44.28 |
|
|
|
| 12 |
B2 |
769 |
712 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10777.3 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 9972.2 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.