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 |
A1 |
3278 |
3086 |
19.98 |
|
|
|
| 2 |
A1 |
2223 |
2093 |
490.01 |
|
|
|
| 3 |
A1 |
1471 |
1385 |
9.47 |
|
|
|
| 4 |
A1 |
1177 |
1108 |
7.09 |
|
|
|
| 5 |
B1 |
613 |
577 |
81.76 |
|
|
|
| 6 |
B1 |
518 |
488 |
56.37 |
|
|
|
| 7 |
B2 |
3387 |
3189 |
3.39 |
|
|
|
| 8 |
B2 |
1026 |
966 |
5.30 |
|
|
|
| 9 |
B2 |
440 |
414 |
4.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7066.3 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 6652.2 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.