Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
1614 |
1524 |
0.00 |
|
|
|
| 2 |
Ag |
466 |
440 |
0.00 |
|
|
|
| 3 |
Ag |
240 |
227 |
0.00 |
|
|
|
| 4 |
Au |
102 |
96 |
0.00 |
|
|
|
| 5 |
B1u |
808 |
763 |
60.31 |
|
|
|
| 6 |
B1u |
319 |
301 |
0.00 |
|
|
|
| 7 |
B2g |
526 |
497 |
0.00 |
|
|
|
| 8 |
B2u |
964 |
911 |
178.84 |
|
|
|
| 9 |
B2u |
179 |
169 |
0.75 |
|
|
|
| 10 |
B3g |
1027 |
970 |
0.00 |
|
|
|
| 11 |
B3g |
356 |
337 |
0.00 |
|
|
|
| 12 |
B3u |
294 |
277 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3447.4 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3256.1 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.