From c7e46d5d11a9d6fc168ca966613987d2e395f6cf Mon Sep 17 00:00:00 2001 From: John Kitchin Date: Fri, 18 Jul 2014 08:43:43 -0400 Subject: [PATCH] added a data file --- molecules/isobutane.xyz | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) create mode 100755 molecules/isobutane.xyz diff --git a/molecules/isobutane.xyz b/molecules/isobutane.xyz new file mode 100755 index 0000000..b4e3e88 --- /dev/null +++ b/molecules/isobutane.xyz @@ -0,0 +1,16 @@ +14 + +C 0.000000000000000 0.000000000000000 0.376949000000000 +H 0.000000000000000 0.000000000000000 1.475269000000000 +C 0.000000000000000 1.450290000000000 -0.096234000000000 +H 0.000000000000000 1.493997000000000 -1.190847000000000 +H -0.885482000000000 1.984695000000000 0.261297000000000 +H 0.885482000000000 1.984695000000000 0.261297000000000 +C 1.255988000000000 -0.725145000000000 -0.096234000000000 +H 1.293839000000000 -0.746998000000000 -1.190847000000000 +H 2.161537000000000 -0.225498000000000 0.261297000000000 +H 1.276055000000000 -1.759198000000000 0.261297000000000 +C -1.255988000000000 -0.725145000000000 -0.096234000000000 +H -1.293839000000000 -0.746998000000000 -1.190847000000000 +H -1.276055000000000 -1.759198000000000 0.261297000000000 +H -2.161537000000000 -0.225498000000000 0.261297000000000