Vibrational Frequencies calculated at CISD/CEP-121G*
| 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 |
3204 |
2953 |
0.00 |
|
|
|
| 2 |
Ag |
1712 |
1579 |
0.00 |
|
|
|
| 3 |
Ag |
1395 |
1286 |
0.00 |
|
|
|
| 4 |
Au |
1063 |
980 |
0.00 |
|
|
|
| 5 |
B1u |
3183 |
2934 |
20.25 |
|
|
|
| 6 |
B1u |
1508 |
1390 |
7.13 |
|
|
|
| 7 |
B2g |
882 |
813 |
0.00 |
|
|
|
| 8 |
B2u |
3297 |
3039 |
39.18 |
|
|
|
| 9 |
B2u |
839 |
773 |
0.64 |
|
|
|
| 10 |
B3g |
3271 |
3015 |
0.00 |
|
|
|
| 11 |
B3g |
1258 |
1159 |
0.00 |
|
|
|
| 12 |
B3u |
979 |
902 |
122.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11295.2 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 10411.9 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.