Geometry
Geometry Optimization
dft 6-311gss pbe0
Energy: -307.1871265179707 Ha
1 C -0.419287 1.151829 0.000000
2 H -0.425792 2.239232 0.000000
3 C -1.616212 0.445614 0.000000
4 H -2.554392 0.990877 0.000000
5 C -1.616198 -0.942916 0.000000
6 H -2.551434 -1.491191 0.000000
7 C -0.401284 -1.622034 0.000000
8 H -0.386862 -2.707130 0.000000
9 C 0.799351 -0.928881 0.000000
10 H 1.752685 -1.445113 0.000000
11 C 0.792404 0.464561 0.000000
12 O 1.992786 1.097388 0.000000
13 H 1.844222 2.045503 0.000000
phenol
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 0.000000
12 O 2.156660 1.245150 0.000000
13 H 2.106660 2.245150 0.000000