Vibrational Frequencies calculated at MP2=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 |
838 |
796 |
0.00 |
|
|
|
| 2 |
Ag |
620 |
589 |
0.00 |
|
|
|
| 3 |
B1u |
779 |
739 |
13.28 |
|
|
|
| 4 |
B2u |
793 |
753 |
2.04 |
|
|
|
| 5 |
B3g |
881 |
837 |
0.00 |
|
|
|
| 6 |
B3u |
471 |
447 |
18.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2191.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2080.3 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.