Files
nmrproject/Butadien/p_{0,16}/orca_opt.xyz
T

27 lines
1012 B
Plaintext

24
C -3.701044 0.711934 0.034937
C -2.785436 0.149691 -0.772329
C -1.288611 0.145244 -0.590529
C -0.686525 -1.236704 -0.733107
C 0.633309 -1.393608 -0.511752
C 1.455221 -0.181173 -0.127770
C 2.890170 -0.525197 0.181811
C 3.598990 -0.161687 1.264153
C 0.725398 0.619536 0.977263
C -0.790912 0.805397 0.718013
H -4.774567 0.658252 -0.203227
H -3.426086 1.246730 0.957540
H -3.134685 -0.371104 -1.683559
H -0.872237 0.753949 -1.435216
H -1.332366 -2.087591 -1.004944
H 1.119888 -2.379236 -0.593443
H 1.483936 0.476590 -1.035537
H 3.387103 -1.141352 -0.590868
H 4.650201 -0.467401 1.380711
H 3.171018 0.451551 2.072637
H 1.223995 1.603269 1.095320
H 0.873436 0.078183 1.934023
H -1.366462 0.361888 1.556116
H -1.053735 1.882835 0.696722