Vibrational Frequencies calculated at CCD/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 |
A1 |
3237 |
3092 |
16.48 |
|
|
|
2 |
A1 |
2306 |
2203 |
526.39 |
|
|
|
3 |
A1 |
1467 |
1401 |
34.77 |
|
|
|
4 |
A1 |
1217 |
1163 |
4.95 |
|
|
|
5 |
B1 |
583 |
557 |
2.53 |
|
|
|
6 |
B1 |
324 |
310 |
157.08 |
|
|
|
7 |
B2 |
3375 |
3224 |
1.20 |
|
|
|
8 |
B2 |
1140 |
1089 |
2.20 |
|
|
|
9 |
B2 |
435 |
416 |
1.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7042.4 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 6726.2 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.