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 |
3258 |
3032 |
20.96 |
|
|
|
2 |
A1 |
2238 |
2083 |
435.83 |
|
|
|
3 |
A1 |
1527 |
1421 |
18.49 |
|
|
|
4 |
A1 |
1209 |
1125 |
8.47 |
|
|
|
5 |
B1 |
789 |
734 |
193.01 |
|
|
|
6 |
B1 |
589 |
548 |
7.48 |
|
|
|
7 |
B2 |
3345 |
3112 |
2.78 |
|
|
|
8 |
B2 |
1111 |
1034 |
8.22 |
|
|
|
9 |
B2 |
493 |
459 |
2.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7279.9 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6773.9 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.