Vibrational Frequencies calculated at CISD/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 |
Σ |
3595 |
3313 |
290.04 |
|
|
|
| 2 |
Σ |
2404 |
2216 |
404.17 |
|
|
|
| 3 |
Σ |
1341 |
1236 |
167.54 |
|
|
|
| 4 |
Xpi |
596 |
550 |
0.23 |
|
|
|
| 4 |
Xpi |
596 |
550 |
0.23 |
|
|
|
| 5 |
Xpi |
273 |
252 |
83.17 |
|
|
|
| 5 |
Xpi |
273 |
252 |
83.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4539.1 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 4184.1 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.