Vibrational Frequencies calculated at MP2=FULL/6-31G*
| 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' |
1999 |
1884 |
181.91 |
|
|
|
| 2 |
A' |
1340 |
1263 |
178.73 |
|
|
|
| 3 |
A' |
975 |
918 |
7.47 |
|
|
|
| 4 |
A' |
777 |
732 |
164.51 |
|
|
|
| 5 |
A' |
612 |
577 |
19.85 |
|
|
|
| 6 |
A' |
410 |
386 |
62.03 |
|
|
|
| 7 |
A' |
298 |
281 |
0.49 |
|
|
|
| 8 |
A" |
691 |
651 |
9.85 |
|
|
|
| 9 |
A" |
151 |
142 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3625.9 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3416.3 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.