Geometry
Geometry Optimization
dft sto-3g pbe
Energy: -229.11890835975575 Ha
1 C -0.000250 1.414044 0.020153
2 H -0.000472 2.518130 0.035872
3 C -1.224503 0.707239 -0.020202
4 H -2.180545 1.259495 -0.036060
5 C -1.224272 -0.706833 -0.040402
6 H -2.180138 -1.258706 -0.072032
7 C 0.000242 -1.414037 -0.020129
8 H 0.000469 -2.518122 -0.035930
9 C 1.224506 -0.707249 0.020235
10 H 2.180548 -1.259505 0.036009
11 C 1.224277 0.706836 0.040366
12 H 2.180136 1.258716 0.071877
benzene
Atomic Coordinates
indices
1 C 0.000000 1.402720 0.000000
2 H 0.000000 2.490290 0.000000
3 C -1.214790 0.701360 0.000000
4 H -2.156660 1.245150 0.000000
5 C -1.214790 -0.701360 0.000000
6 H -2.156660 -1.245150 0.000000
7 C 0.000000 -1.402720 0.000000
8 H 0.000000 -2.490290 0.000000
9 C 1.214790 -0.701360 0.000000
10 H 2.156660 -1.245150 0.000000
11 C 1.214790 0.701360 0.500000
12 H 2.156660 1.245150 0.000000