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 |
A' |
3374 |
2999 |
0.94 |
|
|
|
| 2 |
A' |
1425 |
1266 |
52.80 |
|
|
|
| 3 |
A' |
1260 |
1120 |
57.54 |
|
|
|
| 4 |
A' |
770 |
685 |
38.84 |
|
|
|
| 5 |
A' |
460 |
408 |
8.82 |
|
|
|
| 6 |
A' |
265 |
236 |
3.08 |
|
|
|
| 7 |
A" |
1328 |
1180 |
67.41 |
|
|
|
| 8 |
A" |
911 |
809 |
128.61 |
|
|
|
| 9 |
A" |
360 |
320 |
0.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5075.3 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 4511.5 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.