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 |
913 |
874 |
161.57 |
|
|
|
| 2 |
A1 |
673 |
644 |
9.21 |
|
|
|
| 3 |
A1 |
547 |
523 |
41.14 |
|
|
|
| 4 |
B1 |
446 |
427 |
0.00 |
|
|
|
| 5 |
B2 |
642 |
614 |
0.00 |
|
|
|
| 6 |
B2 |
238 |
228 |
0.00 |
|
|
|
| 7 |
E |
920 |
880 |
468.43 |
|
|
|
| 7 |
E |
920 |
880 |
468.43 |
|
|
|
| 8 |
E |
509 |
487 |
8.91 |
|
|
|
| 8 |
E |
509 |
487 |
8.91 |
|
|
|
| 9 |
E |
351 |
336 |
0.23 |
|
|
|
| 9 |
E |
351 |
336 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3509.2 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3357.3 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.