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 |
2752 |
2621 |
83.68 |
|
|
|
2 |
A1 |
763 |
726 |
36.82 |
|
|
|
3 |
A1 |
305 |
290 |
1.43 |
|
|
|
4 |
B1 |
811 |
772 |
18.47 |
|
|
|
5 |
B2 |
1153 |
1098 |
242.41 |
|
|
|
6 |
B2 |
942 |
897 |
208.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3363.1 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3202.7 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.