Vibrational Frequencies calculated at CID/6-311G*
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' |
3292 |
3058 |
26.49 |
|
|
|
2 |
A' |
1442 |
1339 |
111.81 |
|
|
|
3 |
A' |
1207 |
1121 |
264.28 |
|
|
|
4 |
A' |
873 |
811 |
154.44 |
|
|
|
5 |
A' |
632 |
587 |
9.22 |
|
|
|
6 |
A' |
442 |
411 |
0.74 |
|
|
|
7 |
A" |
1479 |
1374 |
39.15 |
|
|
|
8 |
A" |
1249 |
1160 |
244.50 |
|
|
|
9 |
A" |
392 |
364 |
1.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5503.0 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 5112.8 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.