Vibrational Frequencies calculated at QCISD/6-31G*
| 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 |
1623 |
1546 |
0.00 |
|
|
|
| 2 |
A1 |
733 |
698 |
0.00 |
|
|
|
| 3 |
A1 |
390 |
372 |
0.00 |
|
|
|
| 4 |
B1 |
160 |
152 |
0.00 |
|
|
|
| 5 |
B2 |
2187 |
2082 |
823.78 |
|
|
|
| 6 |
B2 |
1070 |
1019 |
469.32 |
|
|
|
| 7 |
B2 |
572 |
544 |
19.17 |
|
|
|
| 8 |
E |
1325 |
1262 |
269.17 |
|
|
|
| 8 |
E |
1325 |
1262 |
269.17 |
|
|
|
| 9 |
E |
610 |
581 |
34.52 |
|
|
|
| 9 |
E |
610 |
581 |
34.52 |
|
|
|
| 10 |
E |
551 |
525 |
0.65 |
|
|
|
| 10 |
E |
551 |
525 |
0.65 |
|
|
|
| 11 |
E |
80 |
76 |
0.02 |
|
|
|
| 11 |
E |
80 |
76 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5933.5 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5650.5 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.