Vibrational Frequencies calculated at MP3/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 |
A1 |
1883 |
1779 |
558.31 |
|
|
|
| 2 |
A1 |
970 |
916 |
97.54 |
|
|
|
| 3 |
A1 |
872 |
824 |
32.05 |
|
|
|
| 4 |
A1 |
559 |
528 |
114.77 |
|
|
|
| 5 |
B1 |
856 |
809 |
22.61 |
|
|
|
| 6 |
B1 |
170 |
160 |
48.18 |
|
|
|
| 7 |
B2 |
1149 |
1086 |
584.26 |
|
|
|
| 8 |
B2 |
729 |
689 |
0.18 |
|
|
|
| 9 |
B2 |
533 |
504 |
8.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3860.6 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 3647.1 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.