Vibrational Frequencies calculated at CCD/6-31+G**
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 |
1834 |
1728 |
0.01 |
|
|
|
2 |
A1 |
1058 |
997 |
46.43 |
|
|
|
3 |
A1 |
467 |
440 |
2.97 |
|
|
|
4 |
A1 |
274 |
258 |
0.43 |
|
|
|
5 |
A2 |
222 |
210 |
0.00 |
|
|
|
6 |
B1 |
141 |
133 |
0.00 |
|
|
|
7 |
B2 |
1787 |
1684 |
381.38 |
|
|
|
8 |
B2 |
763 |
719 |
23.71 |
|
|
|
9 |
B2 |
552 |
520 |
925.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3549.1 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3344.3 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.