Vibrational Frequencies calculated at QCISD/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 |
3146 |
3000 |
0.00 |
|
|
|
| 2 |
Ag |
1670 |
1592 |
0.00 |
|
|
|
| 3 |
Ag |
1364 |
1301 |
0.00 |
|
|
|
| 4 |
Au |
1033 |
985 |
0.00 |
|
|
|
| 5 |
B1u |
3127 |
2982 |
20.76 |
|
|
|
| 6 |
B1u |
1482 |
1414 |
6.46 |
|
|
|
| 7 |
B2g |
830 |
791 |
0.00 |
|
|
|
| 8 |
B2u |
3240 |
3090 |
40.21 |
|
|
|
| 9 |
B2u |
825 |
786 |
0.63 |
|
|
|
| 10 |
B3g |
3214 |
3065 |
0.00 |
|
|
|
| 11 |
B3g |
1234 |
1177 |
0.00 |
|
|
|
| 12 |
B3u |
945 |
901 |
117.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11054.1 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10542.3 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.