Vibrational Frequencies calculated at CID/daug-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 |
Σ |
3588 |
3588 |
300.95 |
|
|
|
| 2 |
Σ |
2412 |
2412 |
491.40 |
|
|
|
| 3 |
Σ |
1330 |
1330 |
220.15 |
|
|
|
| 4 |
Xpi |
600 |
600 |
1.70 |
|
|
|
| 4 |
Xpi |
600 |
600 |
1.70 |
|
|
|
| 5 |
Xpi |
434 |
434 |
65.86 |
|
|
|
| 5 |
Xpi |
434 |
434 |
65.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4698.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4698.5 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.