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' |
3295 |
3143 |
7.16 |
|
|
|
| 2 |
A' |
1867 |
1781 |
69.18 |
|
|
|
| 3 |
A' |
1406 |
1342 |
135.37 |
|
|
|
| 4 |
A' |
1308 |
1248 |
180.76 |
|
|
|
| 5 |
A' |
1200 |
1145 |
141.82 |
|
|
|
| 6 |
A' |
950 |
906 |
62.28 |
|
|
|
| 7 |
A' |
632 |
603 |
3.50 |
|
|
|
| 8 |
A' |
491 |
469 |
2.55 |
|
|
|
| 9 |
A' |
234 |
224 |
5.20 |
|
|
|
| 10 |
A" |
796 |
759 |
29.98 |
|
|
|
| 11 |
A" |
580 |
553 |
1.09 |
|
|
|
| 12 |
A" |
314 |
300 |
5.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6536.5 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 6236.4 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.