Vibrational Frequencies calculated at MP2=FULL/CEP-121G*
| 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 |
3190 |
3007 |
0.00 |
|
|
|
| 2 |
Ag |
1670 |
1575 |
0.00 |
|
|
|
| 3 |
Ag |
1376 |
1297 |
0.00 |
|
|
|
| 4 |
Au |
1059 |
998 |
0.00 |
|
|
|
| 5 |
B1u |
3172 |
2990 |
15.54 |
|
|
|
| 6 |
B1u |
1490 |
1405 |
6.85 |
|
|
|
| 7 |
B2g |
811 |
765 |
0.00 |
|
|
|
| 8 |
B2u |
3294 |
3105 |
30.81 |
|
|
|
| 9 |
B2u |
829 |
781 |
1.07 |
|
|
|
| 10 |
B3g |
3269 |
3081 |
0.00 |
|
|
|
| 11 |
B3g |
1240 |
1169 |
0.00 |
|
|
|
| 12 |
B3u |
954 |
900 |
127.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11176.6 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 10536.2 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.