Vibrational Frequencies calculated at CID/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 |
3160 |
2940 |
5.82 |
|
|
|
2 |
A1 |
2857 |
2659 |
16.65 |
|
|
|
3 |
A1 |
1547 |
1440 |
37.02 |
|
|
|
4 |
A1 |
1367 |
1272 |
2.14 |
|
|
|
5 |
B1 |
840 |
781 |
101.02 |
|
|
|
6 |
B1 |
640 |
596 |
0.79 |
|
|
|
7 |
B2 |
3224 |
3000 |
0.00 |
|
|
|
8 |
B2 |
984 |
915 |
62.54 |
|
|
|
9 |
B2 |
532 |
495 |
1.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7575.1 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 7048.6 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.