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' |
3633 |
3467 |
20.84 |
|
|
|
| 2 |
A' |
3488 |
3328 |
0.81 |
|
|
|
| 3 |
A' |
2920 |
2786 |
131.42 |
|
|
|
| 4 |
A' |
1715 |
1636 |
18.89 |
|
|
|
| 5 |
A' |
1435 |
1369 |
22.69 |
|
|
|
| 6 |
A' |
1423 |
1358 |
12.16 |
|
|
|
| 7 |
A' |
1079 |
1030 |
17.59 |
|
|
|
| 8 |
A" |
1165 |
1112 |
11.74 |
|
|
|
| 9 |
A" |
781 |
746 |
173.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8818.9 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 8414.2 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.