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 |
3583 |
3334 |
55.77 |
|
|
|
2 |
A |
1286 |
1196 |
159.14 |
|
|
|
3 |
A |
1167 |
1086 |
11.78 |
|
|
|
4 |
A |
859 |
799 |
220.99 |
|
|
|
5 |
A |
649 |
604 |
16.90 |
|
|
|
6 |
A |
490 |
456 |
125.88 |
|
|
|
7 |
A |
391 |
364 |
30.20 |
|
|
|
8 |
A |
347 |
323 |
83.71 |
|
|
|
9 |
A |
137 |
127 |
35.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4453.7 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4144.2 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.