Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
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' |
1821 |
1762 |
422.76 |
|
|
|
2 |
A' |
1346 |
1302 |
217.21 |
|
|
|
3 |
A' |
1009 |
976 |
43.44 |
|
|
|
4 |
A' |
816 |
790 |
159.06 |
|
|
|
5 |
A' |
654 |
633 |
4.68 |
|
|
|
6 |
A' |
457 |
442 |
30.01 |
|
|
|
7 |
A' |
295 |
285 |
2.32 |
|
|
|
8 |
A" |
727 |
703 |
10.40 |
|
|
|
9 |
A" |
163 |
157 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3643.4 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 3525.0 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.