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 |
A1 |
3281 |
3281 |
28.48 |
|
|
|
| 2 |
A1 |
2267 |
2267 |
794.41 |
|
|
|
| 3 |
A1 |
1461 |
1461 |
12.60 |
|
|
|
| 4 |
A1 |
1198 |
1198 |
4.14 |
|
|
|
| 5 |
B1 |
648 |
648 |
99.59 |
|
|
|
| 6 |
B1 |
581 |
581 |
20.40 |
|
|
|
| 7 |
B2 |
3398 |
3398 |
5.84 |
|
|
|
| 8 |
B2 |
1028 |
1028 |
2.59 |
|
|
|
| 9 |
B2 |
460 |
460 |
4.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7160.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7160.6 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.