PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
methyl cyanoacetate
1223 Methyl cyanoacetate
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ΔHf: -58.2 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PM7
Methyl cyanoacetate
H=-58.15 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.42649210 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.35683518 +1 115.7985296 +1 0.0000000 +0 2 1 0
O 1.19828460 +1 123.7354624 +1 0.0263545 +1 3 2 1
C 1.51009276 +1 108.0410045 +1 179.8279276 +1 3 2 4
C 1.44083144 +1 111.6149808 +1 175.9138823 +1 5 3 2
N 1.15587661 +1 146.2179200 +1 179.9363567 +1 6 3 5
H 1.09556645 +1 110.1211184 +1 -61.4621910 +1 1 2 3
H 1.09555722 +1 110.1665295 +1 122.2353722 +1 1 2 8
H 1.09651361 +1 102.7778420 +1 118.9123372 +1 1 2 9
H 1.12357618 +1 109.1785337 +1 123.1655213 +1 5 3 6
H 1.12354334 +1 109.4833300 +1 113.5275565 +1 5 3 11