Accuracy
n-butane
77 n-Butane, trans
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Geometry predicted using PM7
ΔHf: -30.4 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 11.2 eV, REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
n-Butane, trans
H=-30.36,0.16 HR=C&P1970 I=11.2 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52833463 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53508938 +1 111.0303250 +1 0.0000000 +0 2 1 0
C 1.52833595 +1 111.0172895 +1 179.9908248 +1 3 2 1
H 1.09571116 +1 111.1983906 +1 -179.9257708 +1 4 3 2
H 1.09561068 +1 111.4563543 +1 60.1434174 +1 4 3 2
H 1.09562020 +1 111.4668151 +1 -59.9871378 +1 4 3 2
XX 1.00000000 +0 124.6196350 +0 0.0000000 +0 3 2 1
H 1.10635800 +1 52.8739122 +1 89.7204682 +1 3 8 2
H 1.10632913 +1 52.8846062 +1 -89.7479125 +1 3 8 2
XX 1.00000000 +0 124.6196350 +0 0.0000000 +0 2 3 4
H 1.10635685 +1 52.8725902 +1 89.7245397 +1 2 11 3
H 1.10632282 +1 52.8816547 +1 -89.7522007 +1 2 11 3
H 1.09561838 +1 111.4719265 +1 -59.9922480 +1 1 2 3
H 1.09560521 +1 111.4624208 +1 60.1504682 +1 1 2 3
H 1.09568931 +1 111.1897825 +1 -179.9245763 +1 1 2 3