Vibrational Frequencies calculated at QCISD/STO-3G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3182 |
3182 |
3.90 |
|
|
|
| 2 |
A1 |
1771 |
1771 |
4.39 |
|
|
|
| 3 |
A1 |
1576 |
1576 |
0.32 |
|
|
|
| 4 |
B1 |
1069 |
1069 |
3.78 |
|
|
|
| 5 |
B2 |
3300 |
3300 |
38.63 |
|
|
|
| 6 |
B2 |
1263 |
1263 |
18.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6080.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6080.1 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.