Vibrational Frequencies calculated at QCISD/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1936 |
1849 |
424.14 |
|
|
|
| 2 |
A1 |
1102 |
1053 |
121.08 |
|
|
|
| 3 |
A1 |
885 |
845 |
184.72 |
|
|
|
| 4 |
A1 |
771 |
736 |
80.95 |
|
|
|
| 5 |
B1 |
799 |
763 |
39.77 |
|
|
|
| 6 |
B1 |
301 |
288 |
80.49 |
|
|
|
| 7 |
B2 |
1201 |
1147 |
472.51 |
|
|
|
| 8 |
B2 |
770 |
735 |
47.79 |
|
|
|
| 9 |
B2 |
584 |
558 |
2.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4174.1 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 3987.6 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.