Vibrational Frequencies calculated at CISD/3-21G
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 |
3202 |
3014 |
4.17 |
|
|
|
2 |
A1 |
1519 |
1430 |
0.00 |
|
|
|
3 |
A1 |
551 |
519 |
4.33 |
|
|
|
4 |
A1 |
167 |
157 |
0.07 |
|
|
|
5 |
A2 |
1165 |
1096 |
0.00 |
|
|
|
6 |
B1 |
3282 |
3090 |
0.15 |
|
|
|
7 |
B1 |
820 |
772 |
7.65 |
|
|
|
8 |
B2 |
1275 |
1200 |
65.48 |
|
|
|
9 |
B2 |
663 |
624 |
63.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6321.4 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 5950.3 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.