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 |
A1 |
3250 |
3250 |
26.11 |
|
|
|
| 2 |
A1 |
1885 |
1885 |
462.59 |
|
|
|
| 3 |
A1 |
1441 |
1441 |
0.39 |
|
|
|
| 4 |
A1 |
893 |
893 |
20.20 |
|
|
|
| 5 |
B1 |
793 |
793 |
74.75 |
|
|
|
| 6 |
B1 |
440 |
440 |
6.63 |
|
|
|
| 7 |
B2 |
3342 |
3342 |
3.84 |
|
|
|
| 8 |
B2 |
978 |
978 |
0.99 |
|
|
|
| 9 |
B2 |
376 |
376 |
1.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6698.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6698.3 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.