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 |
2740 |
2614 |
113.04 |
|
|
|
| 2 |
A1 |
1165 |
1111 |
125.57 |
|
|
|
| 3 |
A1 |
549 |
523 |
23.41 |
|
|
|
| 4 |
B1 |
965 |
921 |
86.52 |
|
|
|
| 5 |
B2 |
1433 |
1367 |
405.43 |
|
|
|
| 6 |
B2 |
1117 |
1065 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3983.7 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3800.8 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.