Vibrational Frequencies calculated at CCD/cc-pVDZ
| 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 |
1177 |
1126 |
0.00 |
|
|
|
| 2 |
A1 |
414 |
396 |
0.00 |
|
|
|
| 3 |
A1 |
176 |
168 |
0.00 |
|
|
|
| 4 |
B1 |
23 |
22 |
0.00 |
|
|
|
| 5 |
B2 |
755 |
723 |
176.53 |
|
|
|
| 6 |
B2 |
297 |
285 |
5.68 |
|
|
|
| 7 |
E |
970 |
928 |
332.54 |
|
|
|
| 7 |
E |
970 |
928 |
332.54 |
|
|
|
| 8 |
E |
509 |
487 |
9.31 |
|
|
|
| 8 |
E |
509 |
487 |
9.31 |
|
|
|
| 9 |
E |
99 |
95 |
1.22 |
|
|
|
| 9 |
E |
99 |
95 |
1.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2998.8 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 2869.0 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.