Vibrational Frequencies calculated at CCSD(T)=FULL/aug-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 |
3168 |
3035 |
|
|
|
|
| 2 |
Ag |
1678 |
1607 |
|
|
|
|
| 3 |
Ag |
1372 |
1315 |
|
|
|
|
| 4 |
Au |
1057 |
1012 |
|
|
|
|
| 5 |
B1u |
3152 |
3020 |
|
|
|
|
| 6 |
B1u |
1480 |
1418 |
|
|
|
|
| 7 |
B2g |
975 |
934 |
|
|
|
|
| 8 |
B2u |
3259 |
3122 |
|
|
|
|
| 9 |
B2u |
825 |
790 |
|
|
|
|
| 10 |
B3g |
3234 |
3099 |
|
|
|
|
| 11 |
B3g |
1244 |
1192 |
|
|
|
|
| 12 |
B3u |
973 |
932 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11209.2 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 10738.4 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.