Vibrational Frequencies calculated at CID/daug-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 |
A' |
3697 |
3697 |
31.81 |
|
|
|
| 2 |
A' |
3562 |
3562 |
0.63 |
|
|
|
| 3 |
A' |
3001 |
3001 |
106.91 |
|
|
|
| 4 |
A' |
1740 |
1740 |
33.60 |
|
|
|
| 5 |
A' |
1462 |
1462 |
28.07 |
|
|
|
| 6 |
A' |
1427 |
1427 |
16.46 |
|
|
|
| 7 |
A' |
1096 |
1096 |
17.24 |
|
|
|
| 8 |
A" |
1166 |
1166 |
10.49 |
|
|
|
| 9 |
A" |
809 |
809 |
160.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8980.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8980.3 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.