Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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 |
794 |
706 |
0.00 |
|
|
|
| 2 |
Ag |
530 |
471 |
0.00 |
|
|
|
| 3 |
B1u |
805 |
715 |
11.50 |
|
|
|
| 4 |
B2u |
2958 |
2629 |
17583.42 |
|
|
|
| 5 |
B3g |
886 |
788 |
0.00 |
|
|
|
| 6 |
B3u |
421 |
374 |
6.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3196.6 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 2841.4 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.