PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
butanenitrile
486 Butanenitrile
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ΔHf: 7.4 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
Butanenitrile
H=7.45 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52593370 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53894232 +1 110.6270661 +1 0.0000000 +0 2 1 0
C 1.44396330 +1 110.6365832 +1 179.7852401 +1 3 2 1
N 1.15687879 +1 144.3576943 +1 179.9765666 +1 4 2 3
H 1.09624387 +1 111.8656712 +1 -60.2648838 +1 1 2 3
H 1.09623904 +1 111.8529553 +1 120.7919061 +1 1 2 6
H 1.09758252 +1 111.0199668 +1 119.5966279 +1 1 2 7
H 1.10832829 +1 110.1208368 +1 121.9059057 +1 2 1 3
H 1.10821859 +1 110.1342305 +1 116.2138363 +1 2 1 9
H 1.11694016 +1 109.9206218 +1 -122.2227850 +1 3 2 4
H 1.11651498 +1 109.9720453 +1 -115.4464077 +1 3 2 11