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 |
A' |
3322 |
3095 |
9.89 |
|
|
|
2 |
A' |
1070 |
997 |
46.84 |
|
|
|
3 |
A' |
573 |
534 |
5.43 |
|
|
|
4 |
A' |
257 |
239 |
0.11 |
|
|
|
5 |
A" |
1334 |
1243 |
0.32 |
|
|
|
6 |
A" |
677 |
631 |
49.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3616.3 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3369.0 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.