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' |
3848 |
3554 |
127.98 |
|
|
|
2 |
A' |
1934 |
1787 |
468.33 |
|
|
|
3 |
A' |
1510 |
1395 |
301.87 |
|
|
|
4 |
A' |
1444 |
1334 |
121.24 |
|
|
|
5 |
A' |
1050 |
970 |
136.44 |
|
|
|
6 |
A' |
732 |
676 |
2.62 |
|
|
|
7 |
A' |
637 |
588 |
12.08 |
|
|
|
8 |
A" |
836 |
772 |
23.08 |
|
|
|
9 |
A" |
526 |
486 |
154.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6258.4 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 5780.9 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.