PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
diethyl ether
769 Diethyl ether
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ΔHf: -60.3 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.1 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 9.6 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.
PM7
Diethyl ether
D=1.15 H=-60.3 HR=C&P1970 I=9.6 IR=LLNBS82 DR=NLM1967
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52541753 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.42263135 +1 103.9751919 +1 0.0000000 +0 2 1 0
C 1.42223176 +1 113.0194684 +1 -179.8600088 +1 3 2 1
C 1.52506608 +1 104.2878053 +1 179.8326129 +1 4 3 2
H 1.09368813 +1 111.5073844 +1 179.8573809 +1 5 4 3
H 1.09784719 +1 110.8744365 +1 -120.8585057 +1 5 4 6
H 1.09784614 +1 110.8801504 +1 -118.3321244 +1 5 4 7
H 1.10417832 +1 109.5002756 +1 -119.9880151 +1 4 3 5
H 1.10431358 +1 109.4668798 +1 -120.0649672 +1 4 3 9
H 1.10426894 +1 112.0448041 +1 118.0861207 +1 2 1 3
H 1.10394994 +1 112.0586758 +1 123.6766561 +1 2 1 11
H 1.09369602 +1 111.4958037 +1 -179.9290282 +1 1 2 3
H 1.09780745 +1 110.8739039 +1 -120.8303043 +1 1 2 13
H 1.09784521 +1 110.8898944 +1 -118.3498637 +1 1 2 14