Vibrational Frequencies calculated at QCISD(TQ)/aug-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 |
3148 |
3148 |
|
|
|
|
| 2 |
Ag |
1653 |
1653 |
|
|
|
|
| 3 |
Ag |
1352 |
1352 |
|
|
|
|
| 4 |
Au |
1015 |
1015 |
|
|
|
|
| 5 |
B1u |
3131 |
3131 |
|
|
|
|
| 6 |
B1u |
1459 |
1459 |
|
|
|
|
| 7 |
B2g |
926 |
926 |
|
|
|
|
| 8 |
B2u |
3245 |
3245 |
|
|
|
|
| 9 |
B2u |
814 |
814 |
|
|
|
|
| 10 |
B3g |
3217 |
3217 |
|
|
|
|
| 11 |
B3g |
1223 |
1223 |
|
|
|
|
| 12 |
B3u |
956 |
956 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11069.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11069.8 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.