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 |
A' |
3874 |
3696 |
139.98 |
|
|
|
| 2 |
A' |
2368 |
2259 |
87.88 |
|
|
|
| 3 |
A' |
1301 |
1241 |
100.20 |
|
|
|
| 4 |
A' |
1091 |
1041 |
57.61 |
|
|
|
| 5 |
A' |
435 |
415 |
14.77 |
|
|
|
| 6 |
A" |
492 |
470 |
5.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4780.7 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 4561.3 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.