PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
hexamethylbenzene
325 Hexamethylbenzene
(Previous)
(Back)
(Next)
ΔHf: -18.5 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
Hexamethylbenzene
H=-18.5 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39506861 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.40770675 +1 120.0011692 +1 0.0000000 +0 2 1 0
C 1.39494063 +1 119.9934733 +1 0.4339563 +1 3 2 1
C 1.40743547 +1 120.0099175 +1 -0.3163219 +1 4 3 2
C 1.40750331 +1 119.9980566 +1 -0.3366197 +1 1 2 3
C 1.49579888 +1 121.8700817 +1 179.5466523 +1 1 2 3
C 1.49585022 +1 118.1111494 +1 -179.9039374 +1 6 1 2
C 1.49583186 +1 118.1331588 +1 -179.8330298 +1 5 4 3
C 1.49601538 +1 121.8321488 +1 179.7174093 +1 4 3 2
C 1.49572345 +1 118.1366972 +1 -179.4898060 +1 3 2 1
C 1.49584200 +1 121.8826041 +1 179.8170964 +1 2 1 6
H 1.09983684 +1 111.1049247 +1 120.0417708 +1 7 1 2
H 1.09804029 +1 113.4760513 +1 -0.0303674 +1 7 1 2
H 1.09986775 +1 111.0548689 +1 -120.0198504 +1 7 1 2
H 1.09806411 +1 113.4671140 +1 179.1667104 +1 8 6 1
H 1.09983794 +1 111.1259217 +1 59.1657910 +1 8 6 1
H 1.09986175 +1 111.0491650 +1 -60.7760100 +1 8 6 1
H 1.09987029 +1 111.1016903 +1 59.2866522 +1 9 5 4
H 1.09990812 +1 111.0768174 +1 -60.6718626 +1 9 5 4
H 1.09808632 +1 113.4571801 +1 179.2775594 +1 9 5 4
H 1.09984013 +1 111.0328796 +1 118.5622401 +1 10 4 3
H 1.09804094 +1 113.4606102 +1 -1.5192591 +1 10 4 3
H 1.09982717 +1 111.1303932 +1 -121.4872751 +1 10 4 3
H 1.09992463 +1 111.0421495 +1 59.9686895 +1 11 3 2
H 1.09987518 +1 111.1265192 +1 -59.9685083 +1 11 3 2
H 1.09810445 +1 113.4704237 +1 179.9607473 +1 11 3 2
H 1.09988209 +1 111.0246813 +1 118.3438816 +1 12 2 1
H 1.09803933 +1 113.4646322 +1 -1.7448556 +1 12 2 1
H 1.09987415 +1 111.1370481 +1 -121.7041848 +1 12 2 1