Blog: Experiment: Conformational analysis of butane: C4H10_start.data

File C4H10_start.data, 899 bytes (added by FrederikHeber, 7 years ago)

Optimized C4H10 syn conformer

Line 
1# ATOMDATA Id type x=3 u=3 F=3 neighbors=4
21 C 9.256746228 9.957970746 10.30620434 0 0 0 0 0 0 2 3 4 5
32 C 10.68693112 9.950332877 9.745403536 0 0 0 0 0 0 1 6 7 8
43 C 8.397756181 11.12988509 9.819760933 0 0 0 0 0 0 1 9 10 11
54 H 9.299836671 9.969112578 11.39276886 0 0 0 0 0 0 1 0 0 0
65 H 8.771499711 9.025880252 10.03117 0 0 0 0 0 0 1 0 0 0
76 C 11.52840767 11.163549 10.15512708 0 0 0 0 0 0 2 12 13 14
87 H 10.64430343 9.890722851 8.660383706 0 0 0 0 0 0 2 0 0 0
98 H 11.18588277 9.045303344 10.0813438 0 0 0 0 0 0 2 0 0 0
109 H 8.777275896 12.08092718 10.17497878 0 0 0 0 0 0 3 0 0 0
1110 H 7.377098996 11.03394795 10.1738454 0 0 0 0 0 0 3 0 0 0
1211 H 8.369238374 11.16750647 8.735150509 0 0 0 0 0 0 3 0 0 0
1312 H 12.55034828 11.0604027 9.806827536 0 0 0 0 0 0 6 0 0 0
1413 H 11.55645647 11.27077264 11.23509021 0 0 0 0 0 0 6 0 0 0
1514 H 11.13478542 12.08436532 9.740727256 0 0 0 0 0 0 6 0 0 0