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' |
3279 |
3051 |
5.37 |
|
|
|
2 |
A' |
1410 |
1312 |
17.56 |
|
|
|
3 |
A' |
1148 |
1068 |
111.44 |
|
|
|
4 |
A' |
743 |
691 |
46.12 |
|
|
|
5 |
A' |
446 |
415 |
3.28 |
|
|
|
6 |
A' |
290 |
270 |
0.55 |
|
|
|
7 |
A" |
1371 |
1276 |
55.54 |
|
|
|
8 |
A" |
791 |
736 |
231.18 |
|
|
|
9 |
A" |
359 |
334 |
0.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4918.2 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4576.4 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.