Vibrational Frequencies calculated at CID/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 |
A' |
3404 |
3144 |
0.16 |
|
|
|
2 |
A' |
3257 |
3008 |
2.35 |
|
|
|
3 |
A' |
1700 |
1571 |
17.95 |
|
|
|
4 |
A' |
1497 |
1383 |
5.32 |
|
|
|
5 |
A' |
1300 |
1201 |
16.35 |
|
|
|
6 |
A' |
789 |
729 |
155.39 |
|
|
|
7 |
A' |
520 |
481 |
3.26 |
|
|
|
8 |
A" |
1082 |
999 |
27.95 |
|
|
|
9 |
A" |
720 |
665 |
0.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7134.3 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 6589.9 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.