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 |
3676 |
3676 |
27.83 |
|
|
|
| 2 |
A1 |
2613 |
2613 |
108.89 |
|
|
|
| 3 |
A1 |
1682 |
1682 |
82.75 |
|
|
|
| 4 |
A1 |
1371 |
1371 |
82.55 |
|
|
|
| 5 |
A1 |
1165 |
1165 |
1.67 |
|
|
|
| 6 |
A2 |
857 |
857 |
0.00 |
|
|
|
| 7 |
B1 |
1038 |
1038 |
29.22 |
|
|
|
| 8 |
B1 |
612 |
612 |
188.55 |
|
|
|
| 9 |
B2 |
3783 |
3783 |
30.55 |
|
|
|
| 10 |
B2 |
2688 |
2688 |
176.92 |
|
|
|
| 11 |
B2 |
1151 |
1151 |
38.26 |
|
|
|
| 12 |
B2 |
746 |
746 |
0.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10690.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10690.6 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.