Files
nmrproject/Butadien/p_{0,4}/orca_opt.xyz
T

21 lines
760 B
Plaintext

18
C 3.999173 -0.917502 0.853330
C 2.797630 -0.685809 0.267552
C 1.595488 -0.309679 0.975636
C 0.385357 -0.077152 0.376722
C -0.805779 0.297311 1.092264
C -2.046554 0.545728 0.557559
C -2.415398 0.482757 -0.840474
C -3.662107 0.742336 -1.307991
H 4.883391 -1.201784 0.263904
H 4.128186 -0.827734 1.944584
H 2.708997 -0.786151 -0.829814
H 1.671297 -0.205824 2.073947
H 0.325283 -0.184747 -0.720572
H -0.697611 0.391827 2.186932
H -2.855672 0.823832 1.255097
H -1.630573 0.206541 -1.565785
H -3.900316 0.683428 -2.380417
H -4.480796 1.022622 -0.624517