Vibrational Frequencies calculated at CISD/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' |
3689 |
3689 |
30.46 |
|
|
|
| 2 |
A' |
3552 |
3552 |
0.14 |
|
|
|
| 3 |
A' |
2995 |
2995 |
108.10 |
|
|
|
| 4 |
A' |
1736 |
1736 |
30.52 |
|
|
|
| 5 |
A' |
1454 |
1454 |
26.83 |
|
|
|
| 6 |
A' |
1424 |
1424 |
15.63 |
|
|
|
| 7 |
A' |
1093 |
1093 |
17.49 |
|
|
|
| 8 |
A" |
1163 |
1163 |
10.44 |
|
|
|
| 9 |
A" |
802 |
802 |
159.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8954.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8954.1 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.