PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
isopropylnitrite
1219 Isopropylnitrite
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ΔHf: -31.9 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
Isopropylnitrite
H=-31.9 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52525960 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.52488179 +1 112.7931397 +1 0.0000000 +0 2 1 0
O 1.44621490 +1 105.1749023 +1 113.8272775 +1 2 1 3
N 1.37463843 +1 111.2640488 +1 118.6304055 +1 4 2 1
O 1.17808691 +1 112.0945483 +1 -179.8323873 +1 5 4 2
H 1.09695216 +1 111.2745400 +1 -179.6421906 +1 1 2 3
H 1.09800811 +1 111.3225879 +1 119.2516608 +1 1 2 7
H 1.09504138 +1 111.4058157 +1 120.2585581 +1 1 2 8
H 1.11314283 +1 111.4045360 +1 119.9289856 +1 2 1 4
H 1.09806349 +1 111.3709294 +1 58.8433803 +1 3 2 1
H 1.09714821 +1 111.2718380 +1 119.1888049 +1 3 2 11
H 1.09505310 +1 111.3720501 +1 120.5038771 +1 3 2 12