Accuracy
dimethyl ether
745 Dimethyl ether
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Geometry predicted using PM7
ΔHf: -44.0 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.3 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.0 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 PM7
Dimethyl ether
D=1.30 I=10.04 IR=LLNBS82 HR=C&P1970 H=-43.99 DR=NLM1967 S=63.67 CP=15.39
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
XX 5.00000000 +0 0.0000000 +0 0.0000000 +0 1 0 0
XX 5.00000000 +0 90.0000000 +0 0.0000000 +0 2 1 0
C 1.41520381 +1 56.4378673 +1 0.0000000 +0 1 2 3
C 1.41520381 +0 56.4378673 +0 180.0000000 +0 1 2 3
XX 5.00000000 +0 127.6000000 +0 0.0000000 +0 5 1 2
XX 5.00000000 +0 127.6000000 +0 0.0000000 +0 4 1 2
H 1.09741878 +1 102.9216581 +1 180.0000000 +0 4 1 5
H 1.09741878 +0 102.9216581 +0 180.0000000 +0 5 1 4
H 1.09386918 +1 55.4571366 +1 91.2452577 +1 4 7 1
H 1.09386918 +0 55.4571366 +0 -91.2452577 +0 4 7 1
H 1.09386918 +0 55.4571366 +0 -91.2452577 +0 5 6 1
H 1.09386918 +0 55.4571366 +0 91.2452577 +0 5 6 1
4 1 5
4 2 5
6 2 7
8 1 9
8 2 9
10 1 11 12 13
10 2 11 12 13
10 3 13
10 14 11 12