Vibrational Frequencies calculated at CCSD=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 |
Ag |
3192 |
3032 |
0.00 |
|
|
|
| 2 |
Ag |
1723 |
1637 |
0.00 |
|
|
|
| 3 |
Ag |
1405 |
1335 |
0.00 |
|
|
|
| 4 |
Au |
1060 |
1007 |
0.00 |
|
|
|
| 5 |
B1u |
3173 |
3014 |
16.89 |
|
|
|
| 6 |
B1u |
1512 |
1436 |
5.24 |
|
|
|
| 7 |
B2g |
942 |
894 |
0.00 |
|
|
|
| 8 |
B2u |
3273 |
3109 |
31.24 |
|
|
|
| 9 |
B2u |
849 |
806 |
0.57 |
|
|
|
| 10 |
B3g |
3250 |
3087 |
0.00 |
|
|
|
| 11 |
B3g |
1261 |
1198 |
0.00 |
|
|
|
| 12 |
B3u |
980 |
931 |
87.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11310.1 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 10742.4 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.