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' |
3254 |
3254 |
17.90 |
|
|
|
| 2 |
A' |
1194 |
1194 |
104.30 |
|
|
|
| 3 |
A' |
1054 |
1054 |
6.20 |
|
|
|
| 4 |
A' |
551 |
551 |
5.31 |
|
|
|
| 5 |
A" |
1376 |
1376 |
62.19 |
|
|
|
| 6 |
A" |
1221 |
1221 |
251.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4325.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4325.2 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.