Ozone
|
Dipole (Debye)
| Bond length (Å)
|
Bond angle (°) |
Energy (Hartree)
|
AM1 (RHF)
|
1.151247
| 1.16
|
120.9
|
-35.0736
|
AM1 (UHF)
|
0.636197
| 1.25
|
118.7
|
-35.0260
|
PM3 (RHF)
|
1.140444
| 1.22
|
114.0
|
-32.1024
|
PM3 (UHF)
|
1.107291
| 1.25
|
118.7
|
-30.0489
|
6-21G (RHF)
|
0.720246
|
1.31
|
117.3
|
-223.9051
|
6-21G (UHF)
|
0.423276
|
1.31
|
117.3
|
-233.9321
|
| 6-31G (RHF) |
0.556568
|
1.25
|
119.6
|
-244.1386
|
| 6-31G (UHF) |
0.462442
|
1.32
|
132.6
|
-224.1535
|
DZV (RHF)
|
0.689765
|
1.26
|
119.7
|
-224.2084
|
DZV (UHF)
|
0.482295
|
1.32
|
132.1
|
-224.2249
|
Literature
|
0.534(4)
|
1.2716(4)
|
117.47(4)
|
------
|