Vibrational Frequencies calculated at CCD/cc-pVTZ
| 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 |
1638 |
1529 |
0.00 |
|
|
|
| 2 |
A1 |
756 |
706 |
0.00 |
|
|
|
| 3 |
A1 |
403 |
376 |
0.00 |
|
|
|
| 4 |
B1 |
164 |
153 |
0.00 |
|
|
|
| 5 |
B2 |
2188 |
2043 |
934.29 |
|
|
|
| 6 |
B2 |
1096 |
1023 |
514.59 |
|
|
|
| 7 |
B2 |
599 |
560 |
19.86 |
|
|
|
| 8 |
E |
1341 |
1252 |
274.44 |
|
|
|
| 8 |
E |
1341 |
1252 |
274.44 |
|
|
|
| 9 |
E |
656 |
613 |
24.43 |
|
|
|
| 9 |
E |
656 |
613 |
24.43 |
|
|
|
| 10 |
E |
570 |
532 |
1.13 |
|
|
|
| 10 |
E |
570 |
532 |
1.13 |
|
|
|
| 11 |
E |
93 |
87 |
0.00 |
|
|
|
| 11 |
E |
93 |
87 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6082.1 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5678.8 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.