Vibrational Frequencies calculated at QCISD(T)/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 |
3163 |
3014 |
|
|
|
|
| 2 |
Ag |
1669 |
1591 |
|
|
|
|
| 3 |
Ag |
1357 |
1293 |
|
|
|
|
| 4 |
Au |
1030 |
982 |
|
|
|
|
| 5 |
B1u |
3144 |
2996 |
|
|
|
|
| 6 |
B1u |
1459 |
1391 |
|
|
|
|
| 7 |
B2g |
908 |
865 |
|
|
|
|
| 8 |
B2u |
3259 |
3106 |
|
|
|
|
| 9 |
B2u |
818 |
779 |
|
|
|
|
| 10 |
B3g |
3233 |
3081 |
|
|
|
|
| 11 |
B3g |
1228 |
1170 |
|
|
|
|
| 12 |
B3u |
949 |
905 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11107.7 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 10586.8 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.