Files
nmrproject/Butadien/p_{0,6}/orca_opt.xyz
T

23 lines
844 B
Plaintext

20
C 3.196271 -0.360788 0.269338
C 1.960213 0.022831 0.630969
C 0.721692 -0.092523 -0.224364
C 0.114099 1.275910 -0.474580
C -1.206965 1.538702 -0.404286
C -2.248945 0.488596 -0.119608
C -1.682933 -0.930854 -0.259604
C -0.312641 -1.044724 0.416711
H 4.057513 -0.251652 0.946952
H 3.391842 -0.801580 -0.723178
H 1.799933 0.463729 1.633280
H 1.034978 -0.516744 -1.208341
H 0.820679 2.087457 -0.718444
H -1.558074 2.571128 -0.575411
H -2.657425 0.642082 0.907315
H -3.119233 0.631144 -0.797018
H -2.389250 -1.673503 0.165665
H -1.577048 -1.177244 -1.339143
H 0.070170 -2.085133 0.378695
H -0.414879 -0.786832 1.495050