Vibrational Frequencies calculated at QCISD/6-31+G**
| 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' |
3239 |
3062 |
13.89 |
|
|
|
| 2 |
A' |
1390 |
1314 |
88.81 |
|
|
|
| 3 |
A' |
1126 |
1064 |
233.90 |
|
|
|
| 4 |
A' |
851 |
805 |
129.21 |
|
|
|
| 5 |
A' |
589 |
557 |
6.59 |
|
|
|
| 6 |
A' |
420 |
397 |
1.70 |
|
|
|
| 7 |
A" |
1391 |
1315 |
23.44 |
|
|
|
| 8 |
A" |
1149 |
1086 |
244.30 |
|
|
|
| 9 |
A" |
371 |
351 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5262.6 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 4975.3 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.