Vibrational Frequencies calculated at QCISD(T)/daug-cc-pVDZ
| 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 |
3144 |
3144 |
|
|
|
|
| 2 |
Ag |
1651 |
1651 |
|
|
|
|
| 3 |
Ag |
1353 |
1353 |
|
|
|
|
| 4 |
Au |
1027 |
1027 |
|
|
|
|
| 5 |
B1u |
3128 |
3128 |
|
|
|
|
| 6 |
B1u |
1462 |
1462 |
|
|
|
|
| 7 |
B2g |
972 |
972 |
|
|
|
|
| 8 |
B2u |
3243 |
3243 |
|
|
|
|
| 9 |
B2u |
813 |
813 |
|
|
|
|
| 10 |
B3g |
3215 |
3215 |
|
|
|
|
| 11 |
B3g |
1218 |
1218 |
|
|
|
|
| 12 |
B3u |
963 |
963 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11094.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11094.7 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.