Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
| 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 |
878 |
825 |
13.27 |
|
|
|
| 2 |
A |
639 |
601 |
12.15 |
|
|
|
| 3 |
A |
347 |
326 |
0.03 |
|
|
|
| 4 |
A |
123 |
116 |
0.30 |
|
|
|
| 5 |
B |
668 |
628 |
22.38 |
|
|
|
| 6 |
B |
458 |
430 |
2.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1556.2 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 1463.3 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.