Vibrational Frequencies calculated at CISD/cc-pV(D+d)Z
| 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 |
1030 |
1030 |
0.00 |
|
|
|
| 2 |
Ag |
699 |
699 |
0.00 |
|
|
|
| 3 |
B1u |
673 |
673 |
12.99 |
|
|
|
| 4 |
B2u |
880 |
880 |
46.43 |
|
|
|
| 5 |
B3g |
1007 |
1007 |
0.00 |
|
|
|
| 6 |
B3u |
510 |
510 |
30.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2398.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2398.8 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.