Geometry
Geometry Optimization
tensormol02
Energy: -307.4359639236195 Ha
1 C -0.420743 1.150177 0.000000
2 H -0.433290 2.237515 0.000000
3 C -1.614063 0.443824 0.000000
4 H -2.548828 0.989769 0.000000
5 C -1.615696 -0.943996 0.000000
6 H -2.551499 -1.492714 0.000000
7 C -0.403702 -1.621984 0.000000
8 H -0.385019 -2.705312 0.000000
9 C 0.792867 -0.925951 0.000000
10 H 1.750595 -1.436106 0.000000
11 C 0.788419 0.464287 0.000000
12 O 1.994178 1.094640 0.000000
13 H 1.856768 2.043589 0.000000
of 2
Energy: -307.1871265179707 Ha
Atomic Coordinates
indices
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