Vibrational Frequencies calculated at MP2/CEP-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 |
Ag |
1615 |
1534 |
0.00 |
|
|
|
| 2 |
Ag |
460 |
437 |
0.00 |
|
|
|
| 3 |
Ag |
239 |
227 |
0.00 |
|
|
|
| 4 |
Au |
98 |
94 |
0.00 |
|
|
|
| 5 |
B1u |
796 |
755 |
70.76 |
|
|
|
| 6 |
B1u |
319 |
303 |
0.05 |
|
|
|
| 7 |
B2g |
460 |
437 |
0.00 |
|
|
|
| 8 |
B2u |
962 |
914 |
204.76 |
|
|
|
| 9 |
B2u |
176 |
167 |
0.82 |
|
|
|
| 10 |
B3g |
1030 |
978 |
0.00 |
|
|
|
| 11 |
B3g |
341 |
323 |
0.00 |
|
|
|
| 12 |
B3u |
291 |
276 |
2.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3393.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3221.7 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.