Vibrational Frequencies calculated at MP2=FULL/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 |
3207 |
3023 |
0.00 |
|
|
|
| 2 |
Ag |
1694 |
1597 |
0.00 |
|
|
|
| 3 |
Ag |
1369 |
1290 |
0.00 |
|
|
|
| 4 |
Au |
1035 |
976 |
0.00 |
|
|
|
| 5 |
B1u |
3185 |
3002 |
20.03 |
|
|
|
| 6 |
B1u |
1474 |
1389 |
6.80 |
|
|
|
| 7 |
B2g |
769 |
724 |
0.00 |
|
|
|
| 8 |
B2u |
3311 |
3121 |
45.32 |
|
|
|
| 9 |
B2u |
800 |
754 |
1.40 |
|
|
|
| 10 |
B3g |
3267 |
3080 |
0.00 |
|
|
|
| 11 |
B3g |
1197 |
1129 |
0.00 |
|
|
|
| 12 |
B3u |
933 |
880 |
147.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11119.9 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 10482.7 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.