Vibrational Frequencies calculated at QCISD/3-21G
| 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 |
896 |
868 |
79.61 |
|
|
|
| 2 |
A1 |
581 |
564 |
0.61 |
|
|
|
| 3 |
A1 |
413 |
401 |
58.19 |
|
|
|
| 4 |
B1 |
338 |
327 |
0.00 |
|
|
|
| 5 |
B2 |
588 |
570 |
0.00 |
|
|
|
| 6 |
B2 |
147 |
143 |
0.00 |
|
|
|
| 7 |
E |
805 |
780 |
224.98 |
|
|
|
| 7 |
E |
805 |
780 |
224.98 |
|
|
|
| 8 |
E |
392 |
380 |
10.67 |
|
|
|
| 8 |
E |
392 |
380 |
10.67 |
|
|
|
| 9 |
E |
243 |
236 |
1.93 |
|
|
|
| 9 |
E |
243 |
236 |
1.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2921.9 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2831.9 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.