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' |
3165 |
3019 |
15.08 |
|
|
|
| 2 |
A' |
3081 |
2940 |
27.39 |
|
|
|
| 3 |
A' |
3003 |
2865 |
28.02 |
|
|
|
| 4 |
A' |
1506 |
1437 |
2.41 |
|
|
|
| 5 |
A' |
1492 |
1424 |
2.96 |
|
|
|
| 6 |
A' |
1425 |
1360 |
0.61 |
|
|
|
| 7 |
A' |
1077 |
1028 |
0.03 |
|
|
|
| 8 |
A' |
1002 |
956 |
0.25 |
|
|
|
| 9 |
A' |
455 |
434 |
49.36 |
|
|
|
| 10 |
A" |
3267 |
3117 |
18.10 |
|
|
|
| 11 |
A" |
3124 |
2981 |
24.75 |
|
|
|
| 12 |
A" |
1509 |
1439 |
4.26 |
|
|
|
| 13 |
A" |
1214 |
1159 |
1.74 |
|
|
|
| 14 |
A" |
816 |
779 |
1.05 |
|
|
|
| 15 |
A" |
151 |
144 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13143.5 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 12540.2 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.