Vibrational Frequencies calculated at QCISD/LANL2DZ
| 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 |
3112 |
2968 |
0.00 |
|
|
|
| 2 |
Ag |
1639 |
1563 |
0.00 |
|
|
|
| 3 |
Ag |
1359 |
1296 |
0.00 |
|
|
|
| 4 |
Au |
1006 |
959 |
0.00 |
|
|
|
| 5 |
B1u |
3083 |
2941 |
26.22 |
|
|
|
| 6 |
B1u |
1492 |
1423 |
9.88 |
|
|
|
| 7 |
B2g |
816 |
778 |
0.00 |
|
|
|
| 8 |
B2u |
3212 |
3063 |
66.03 |
|
|
|
| 9 |
B2u |
818 |
780 |
2.33 |
|
|
|
| 10 |
B3g |
3178 |
3030 |
0.00 |
|
|
|
| 11 |
B3g |
1247 |
1189 |
0.00 |
|
|
|
| 12 |
B3u |
939 |
895 |
123.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10949.9 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10442.9 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.