PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sec-butyl nitrite
1230 Sec-butyl nitrite
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ΔHf: -36.5 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
Sec-butyl nitrite
H=-36.5 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52472714 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.44651268 +1 104.8878828 +1 0.0000000 +0 2 1 0
N 1.37507682 +1 111.3129050 +1 119.2406380 +1 3 2 1
O 1.17784732 +1 112.0491730 +1 179.9902427 +1 4 3 2
H 1.09772224 +1 111.4240948 +1 55.1116366 +1 1 2 3
H 1.09544562 +1 111.2402093 +1 120.1642555 +1 1 2 6
C 1.53513573 +1 113.3435920 +1 -113.6117472 +1 2 1 3
H 1.09686029 +1 111.2582277 +1 120.4376004 +1 1 2 7
H 1.10897568 +1 109.3526475 +1 158.7119721 +1 8 2 1
H 1.10659433 +1 110.2687481 +1 -115.1958425 +1 8 2 10
C 1.52522409 +1 110.9433151 +1 -122.9840788 +1 8 2 11
H 1.11219128 +1 111.5746896 +1 -126.5654554 +1 2 1 8
H 1.09633214 +1 111.7707843 +1 -60.7864760 +1 12 8 2
H 1.09607646 +1 111.7498341 +1 120.7761700 +1 12 8 14
H 1.09705341 +1 111.0138622 +1 119.5844790 +1 12 8 15