Vibrational Frequencies calculated at MP3=FULL/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 |
3950 |
3688 |
53.43 |
|
|
|
| 2 |
A |
3343 |
3121 |
14.21 |
|
|
|
| 3 |
A |
3197 |
2985 |
23.36 |
|
|
|
| 4 |
A |
1545 |
1442 |
14.81 |
|
|
|
| 5 |
A |
1408 |
1315 |
28.33 |
|
|
|
| 6 |
A |
1238 |
1156 |
112.08 |
|
|
|
| 7 |
A |
1096 |
1024 |
51.07 |
|
|
|
| 8 |
A |
713 |
666 |
53.30 |
|
|
|
| 9 |
A |
441 |
412 |
102.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8465.5 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 7904.3 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.