Vibrational Frequencies calculated at B3LYP/TZVP
| 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 |
3818 |
3686 |
53.39 |
|
|
|
| 2 |
A |
3277 |
3164 |
12.73 |
|
|
|
| 3 |
A |
3132 |
3023 |
19.62 |
|
|
|
| 4 |
A |
1492 |
1440 |
8.13 |
|
|
|
| 5 |
A |
1355 |
1308 |
26.24 |
|
|
|
| 6 |
A |
1198 |
1157 |
102.45 |
|
|
|
| 7 |
A |
1055 |
1019 |
51.96 |
|
|
|
| 8 |
A |
545 |
526 |
135.72 |
|
|
|
| 9 |
A |
416 |
402 |
39.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8143.4 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 7861.7 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.