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 |
A1 |
3126 |
2977 |
26.04 |
|
|
|
| 2 |
A1 |
1556 |
1482 |
7.27 |
|
|
|
| 3 |
A1 |
1087 |
1035 |
10.05 |
|
|
|
| 4 |
B1 |
1028 |
979 |
48.42 |
|
|
|
| 5 |
B2 |
3212 |
3059 |
10.08 |
|
|
|
| 6 |
B2 |
1043 |
993 |
5.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5526.0 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5262.4 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.