Vibrational Frequencies calculated at CISD/SDD
| 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 |
3171 |
2923 |
0.00 |
|
|
|
| 2 |
Ag |
1682 |
1551 |
0.00 |
|
|
|
| 3 |
Ag |
1392 |
1284 |
0.00 |
|
|
|
| 4 |
Au |
1038 |
957 |
0.00 |
|
|
|
| 5 |
B1u |
3138 |
2893 |
26.04 |
|
|
|
| 6 |
B1u |
1518 |
1399 |
10.89 |
|
|
|
| 7 |
B2g |
863 |
795 |
0.00 |
|
|
|
| 8 |
B2u |
3269 |
3013 |
64.65 |
|
|
|
| 9 |
B2u |
835 |
770 |
2.46 |
|
|
|
| 10 |
B3g |
3234 |
2981 |
0.00 |
|
|
|
| 11 |
B3g |
1270 |
1171 |
0.00 |
|
|
|
| 12 |
B3u |
971 |
895 |
131.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11190.8 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 10315.7 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.