PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
butyl cyanide
498 Butyl cyanide
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ΔHf: 2.7 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
Butyl cyanide
H=2.65 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52818551 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53270104 +1 110.7287624 +1 0.0000000 +0 2 1 0
C 1.53790390 +1 110.5988640 +1 -179.9623274 +1 3 2 1
C 1.44404372 +1 110.5498575 +1 -179.8937512 +1 4 3 2
N 1.15691064 +1 144.3194588 +1 -179.9919309 +1 5 3 4
H 1.09612525 +1 111.6547561 +1 -60.0548045 +1 1 2 3
H 1.09610844 +1 111.6458517 +1 120.3458325 +1 1 2 7
H 1.09607196 +1 111.1786689 +1 119.8243713 +1 1 2 8
H 1.10720721 +1 109.7700227 +1 122.0451209 +1 2 1 3
H 1.10717243 +1 109.7672183 +1 115.9615088 +1 2 1 10
H 1.10776039 +1 110.0376995 +1 121.9912580 +1 3 2 4
H 1.10771190 +1 110.0539182 +1 116.0342429 +1 3 2 12
H 1.11698651 +1 110.0068702 +1 122.1520093 +1 4 3 5
H 1.11659929 +1 110.0461958 +1 115.6151275 +1 4 3 14