PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
propyne
87 Propyne
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ΔHf: 44.4 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 0.8 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.4 eV, REF: D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
PM7
Propyne
D=0.78 HR=C&P1970 I=10.37 H=44.39,0.21 IR=TBBB1970 DR=NLM1967
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.21024341 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.02646841 +1 179.9970084 +1 0.0000000 +0 1 2 0
C 1.42989857 +1 179.9981066 +1 124.6612136 +1 2 1 3
H 1.10568669 +1 111.8039418 +1 148.9605594 +1 4 2 1
H 1.10569598 +1 111.8046561 +1 119.9986726 +1 4 2 5
H 1.10566279 +1 111.8012068 +1 119.9983929 +1 4 2 6