Vibrational Frequencies calculated at MP2=FULL/3-21G
| 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' |
3184 |
3040 |
15.82 |
|
|
|
| 2 |
A' |
1598 |
1525 |
1.17 |
|
|
|
| 3 |
A' |
1406 |
1343 |
58.91 |
|
|
|
| 4 |
A' |
1116 |
1065 |
118.86 |
|
|
|
| 5 |
A' |
643 |
614 |
90.31 |
|
|
|
| 6 |
A' |
325 |
311 |
3.17 |
|
|
|
| 7 |
A" |
3273 |
3125 |
11.64 |
|
|
|
| 8 |
A" |
1275 |
1217 |
2.00 |
|
|
|
| 9 |
A" |
999 |
954 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6909.3 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 6597.0 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.