Vibrational Frequencies calculated at MP3=FULL/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 |
Ag |
1019 |
951 |
0.00 |
|
|
|
| 2 |
Ag |
685 |
639 |
0.00 |
|
|
|
| 3 |
B1u |
718 |
670 |
2.10 |
|
|
|
| 4 |
B2u |
878 |
819 |
40.81 |
|
|
|
| 5 |
B3g |
991 |
925 |
0.00 |
|
|
|
| 6 |
B3u |
497 |
464 |
24.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2394.5 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 2233.2 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.