Vibrational Frequencies calculated at CCSD(T)/cc-pVQZ
| 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 |
3157 |
3062 |
|
|
|
|
| 2 |
Ag |
1671 |
1620 |
|
|
|
|
| 3 |
Ag |
1367 |
1326 |
|
|
|
|
| 4 |
Au |
1049 |
1017 |
|
|
|
|
| 5 |
B1u |
3142 |
3047 |
|
|
|
|
| 6 |
B1u |
1475 |
1430 |
|
|
|
|
| 7 |
B2g |
948 |
919 |
|
|
|
|
| 8 |
B2u |
3249 |
3151 |
|
|
|
|
| 9 |
B2u |
821 |
796 |
|
|
|
|
| 10 |
B3g |
3223 |
3126 |
|
|
|
|
| 11 |
B3g |
1243 |
1205 |
|
|
|
|
| 12 |
B3u |
966 |
937 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11155.2 cm
-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 10817.2 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.