Vibrational Frequencies calculated at QCISD/6-31G*
| 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' |
3249 |
3094 |
8.47 |
|
|
|
| 2 |
A' |
3132 |
2983 |
12.70 |
|
|
|
| 3 |
A' |
2313 |
2203 |
18.68 |
|
|
|
| 4 |
A' |
1716 |
1634 |
26.28 |
|
|
|
| 5 |
A' |
1523 |
1451 |
12.90 |
|
|
|
| 6 |
A' |
1254 |
1194 |
6.46 |
|
|
|
| 7 |
A' |
940 |
896 |
5.03 |
|
|
|
| 8 |
A' |
621 |
592 |
3.15 |
|
|
|
| 9 |
A' |
245 |
234 |
6.55 |
|
|
|
| 10 |
A" |
1097 |
1045 |
20.08 |
|
|
|
| 11 |
A" |
775 |
738 |
0.96 |
|
|
|
| 12 |
A" |
354 |
337 |
10.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8609.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8199.1 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.