Vibrational Frequencies calculated at B3LYPultrafine/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' |
3248 |
3143 |
10.16 |
|
|
|
| 2 |
A' |
1822 |
1763 |
79.35 |
|
|
|
| 3 |
A' |
1362 |
1318 |
98.20 |
|
|
|
| 4 |
A' |
1261 |
1220 |
214.74 |
|
|
|
| 5 |
A' |
1168 |
1130 |
167.95 |
|
|
|
| 6 |
A' |
939 |
909 |
60.85 |
|
|
|
| 7 |
A' |
625 |
604 |
3.29 |
|
|
|
| 8 |
A' |
485 |
469 |
1.69 |
|
|
|
| 9 |
A' |
234 |
227 |
3.90 |
|
|
|
| 10 |
A" |
782 |
757 |
34.22 |
|
|
|
| 11 |
A" |
580 |
561 |
0.02 |
|
|
|
| 12 |
A" |
308 |
298 |
3.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6407.1 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 6198.9 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.