PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ortho iodotoluene
5837 ortho Iodotoluene
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ΔHf: 31.7 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
ortho Iodotoluene
H=31.7 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39469112 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.40460074 +1 117.9424455 +1 0.0000000 +0 1 2 0
C 1.38866662 +1 121.2618550 +1 0.0037792 +1 3 1 2
C 1.39630412 +1 121.2699697 +1 -0.0069822 +1 2 1 3
C 1.39473454 +1 119.8688129 +1 -0.0079236 +1 4 3 1
C 1.49105903 +1 125.8220724 +1 179.9988483 +1 1 2 5
I 2.11877358 +1 122.1682648 +1 -179.9882880 +1 2 1 3
H 1.08983838 +1 119.1567031 +1 -179.9950735 +1 3 1 2
H 1.08929246 +1 120.1197781 +1 179.9934739 +1 4 3 1
H 1.09135160 +1 121.4523535 +1 179.9961661 +1 5 2 1
H 1.08869975 +1 120.1638360 +1 179.9980130 +1 6 4 3
H 1.10211535 +1 110.9088372 +1 120.7840610 +1 7 1 2
H 1.09544382 +1 115.4967440 +1 0.2563395 +1 7 1 2
H 1.10211788 +1 110.8877333 +1 -120.2716467 +1 7 1 2