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' |
3685 |
3484 |
32.17 |
|
|
|
| 2 |
A' |
3530 |
3338 |
0.04 |
|
|
|
| 3 |
A' |
2991 |
2828 |
124.98 |
|
|
|
| 4 |
A' |
1752 |
1657 |
20.14 |
|
|
|
| 5 |
A' |
1444 |
1365 |
33.11 |
|
|
|
| 6 |
A' |
1428 |
1350 |
33.27 |
|
|
|
| 7 |
A' |
1096 |
1036 |
18.73 |
|
|
|
| 8 |
A" |
1163 |
1100 |
11.77 |
|
|
|
| 9 |
A" |
810 |
766 |
193.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8949.8 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 8461.2 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.