PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(e)-2-butenenitrile
481 (E)-2-Butenenitrile
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ΔHf: 33.6 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
(E)-2-Butenenitrile
H=33.63 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.48432513 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.41432449 +1 152.2712969 +1 0.0000000 +0 2 1 0
N 1.15840888 +1 152.7204049 +1 -179.9986706 +1 3 2 1
C 1.34190196 +1 122.4981006 +1 -0.0005567 +1 2 1 3
H 1.10220611 +1 111.7297820 +1 59.7197507 +1 1 2 3
H 1.10224448 +1 111.7330720 +1 -119.2795812 +1 1 2 6
H 1.09311200 +1 115.8301616 +1 -179.9995709 +1 2 1 5
H 1.09520884 +1 122.4373973 +1 -0.0007159 +1 5 2 1
H 1.09931630 +1 112.6663106 +1 -120.3484575 +1 1 2 7