PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
propynal
749 Propynal
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Dipole: 2.5 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
PM7
Propynal
DR=NLM1967 D=2.47
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.21070225 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.43001474 +1 180.0000000 +0 0.0000000 +0 2 1 0
O 1.20848476 +1 122.5686768 +1 0.0000000 +0 3 2 1
H 1.10377277 +1 116.7796516 +1 180.0000000 +0 3 2 4
H 1.03223831 +1 179.8833430 +1 0.0000000 +0 1 2 5