Accuracy
1-butyne
50 1-Butyne
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Geometry predicted using PM7
ΔHf: 39.5 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 10.2 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.
SYMMETRY
1-Butyne
HR=C&P1970 H=39.5 I=10.2 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.21038871 +1 0.0000000 +0 0.0000000 +0 1 0 0
XX 1.00000000 +0 90.0000000 +0 0.0000000 +0 2 1 0
XX 1.00000000 +0 90.0000000 +0 0.0000000 +0 1 2 3
C 1.43533432 +1 90.0000000 +0 180.0000000 +0 2 3 1
C 1.53366971 +1 111.0245987 +1 0.0000000 +0 5 2 3
H 1.02565902 +1 90.0000000 +0 180.0000000 +0 1 4 2
XX 1.00000000 +0 125.0922135 +1 180.0000000 +0 5 2 3
H 1.11626524 +1 52.5024613 +1 90.0000000 +0 5 8 2
H 1.11626524 +0 52.5024613 +0 -90.0000000 +0 5 8 2
H 1.09522873 +1 111.2377705 +1 180.0000000 +0 6 5 2
XX 1.00000000 +0 127.7771437 +1 0.0000000 +0 6 5 2
H 1.09666596 +1 53.6733986 +1 90.0000000 +0 6 12 5
H 1.09666596 +0 53.6733986 +0 -90.0000000 +0 6 12 5
9 1 10
9 2 10
13 1 14
13 2 14