Vibrational Frequencies calculated at MP2/SDD
| 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' |
3229 |
3117 |
10.05 |
|
|
|
| 2 |
A' |
1290 |
1246 |
17.90 |
|
|
|
| 3 |
A' |
963 |
929 |
176.83 |
|
|
|
| 4 |
A' |
667 |
643 |
41.81 |
|
|
|
| 5 |
A' |
403 |
389 |
2.79 |
|
|
|
| 6 |
A' |
257 |
248 |
0.44 |
|
|
|
| 7 |
A" |
1263 |
1220 |
54.54 |
|
|
|
| 8 |
A" |
741 |
715 |
180.54 |
|
|
|
| 9 |
A" |
328 |
317 |
1.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4570.4 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 4411.8 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.