PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
6,7-benzoquinoline
576 6,7-Benzoquinoline
(Previous)
(Back)
(Next)
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
6,7-Benzoquinoline
H=58.2 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.38030131 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.40704852 +1 120.5283851 +1 0.0000000 +0 2 1 0
C 1.37973745 +1 119.9582869 +1 -0.0005317 +1 3 2 1
C 1.40776112 +1 119.9894205 +1 -0.0146870 +1 4 3 2
C 1.40777032 +1 120.4205404 +1 -0.0052529 +1 5 4 3
C 1.44577102 +1 118.4074888 +1 -179.9728921 +1 6 5 4
C 1.41369297 +1 118.1728545 +1 -0.0074384 +1 7 6 5
N 1.39368010 +1 122.3108147 +1 0.0074941 +1 8 7 6
C 1.30311243 +1 119.1773167 +1 0.0103558 +1 9 8 7
C 1.41482724 +1 120.5081415 +1 179.9944440 +1 8 7 9
C 1.37770952 +1 119.6124588 +1 -0.0030930 +1 11 8 7
C 1.40772595 +1 120.2495381 +1 -0.0021896 +1 12 11 8
C 1.38013529 +1 120.5802233 +1 0.0003361 +1 13 12 11
H 1.08921016 +1 119.9515183 +1 -179.9962005 +1 1 2 3
H 1.08976864 +1 120.2278189 +1 179.9983515 +1 2 1 3
H 1.08837679 +1 119.4335618 +1 179.9976041 +1 3 2 4
H 1.08950477 +1 120.6175042 +1 -179.9998453 +1 4 3 5
H 1.09888602 +1 117.3102544 +1 -179.9982870 +1 10 9 8
H 1.08907888 +1 120.4125007 +1 -179.9981257 +1 12 11 13
H 1.08899458 +1 119.1906871 +1 179.9995431 +1 13 12 14
H 1.08947431 +1 119.8629690 +1 179.9976212 +1 14 13 12
H 1.09094137 +1 118.5879439 +1 -179.9978243 +1 11 8 12