PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ch2=c=c=ch2
108 CH2=C=C=CH2
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I.P.: 9.1 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
CH2=C=C=CH2
I=9.1 IR=LLNBS82
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.08321850 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.30564579 +1 123.1022049 +1 0.0000000 +0 2 1 0
C 1.27400513 +1 180.0000000 +0 178.8532840 +1 3 2 1
C 1.30546970 +1 180.0000000 +0 -1.1474340 +1 4 3 1
H 1.08300025 +1 123.3317772 +1 -0.0024609 +1 5 4 1
H 1.08273313 +1 113.6082493 +1 179.9987453 +1 2 1 3
H 1.08299895 +1 123.3368011 +1 -179.9996611 +1 5 4 6