Vibrational Frequencies calculated at CCD/cc-pV(D+d)Z
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
2727 |
2727 |
0.79 |
|
|
|
| 2 |
A |
908 |
908 |
0.10 |
|
|
|
| 3 |
A |
495 |
495 |
0.51 |
|
|
|
| 4 |
A |
307 |
307 |
22.70 |
|
|
|
| 5 |
A |
211 |
211 |
0.01 |
|
|
|
| 6 |
B |
2726 |
2726 |
8.13 |
|
|
|
| 7 |
B |
898 |
898 |
7.34 |
|
|
|
| 8 |
B |
498 |
498 |
16.03 |
|
|
|
| 9 |
B |
335 |
335 |
17.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4551.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4551.7 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.