PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
3-butenenitrile
483 3-Butenenitrile
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ΔHf: 37.7 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
3-Butenenitrile
H=37.7 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.33176928 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.44382924 +1 155.2402804 +1 0.0000000 +0 2 1 0
N 1.15623251 +1 145.6547778 +1 -179.6736464 +1 3 2 1
C 1.44477335 +1 34.6871486 +1 179.9667899 +1 3 2 4
H 1.07893887 +1 124.4012538 +1 -0.2076699 +1 1 2 3
H 1.08063416 +1 123.1727282 +1 -179.9910043 +1 1 2 6
H 1.09013693 +1 122.2525458 +1 -179.7974148 +1 2 1 3
H 1.12147032 +1 110.0011683 +1 -122.6459663 +1 5 3 2
H 1.12141693 +1 110.0308812 +1 -114.7498601 +1 5 3 9