PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
t-butyl nitrite
1231 t-Butyl nitrite
(Previous)
(Back)
(Next)
ΔHf: -41.0 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
t-Butyl nitrite
H=-41.0 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52587665 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.45030553 +1 109.7779556 +1 0.0000000 +0 2 1 0
N 1.37391672 +1 113.4275389 +1 61.8022135 +1 3 2 1
O 1.17882592 +1 111.6286210 +1 179.9223449 +1 4 3 2
H 1.09702793 +1 111.1961046 +1 51.1977726 +1 1 2 3
H 1.09490457 +1 111.4067168 +1 120.2198532 +1 1 2 6
C 1.52551107 +1 112.3450148 +1 122.4559623 +1 2 1 3
C 1.53213570 +1 111.7995575 +1 126.5707980 +1 2 1 8
H 1.09738081 +1 111.5918453 +1 120.2258600 +1 1 2 7
H 1.09704309 +1 111.2309529 +1 -172.9770174 +1 8 2 1
H 1.09740563 +1 111.5959336 +1 119.5824081 +1 8 2 11
H 1.09498422 +1 111.3592797 +1 120.1748298 +1 8 2 12
H 1.09729627 +1 111.3144159 +1 177.1413945 +1 9 2 1
H 1.09745176 +1 111.2794385 +1 -119.2568137 +1 9 2 14
H 1.09431030 +1 111.0835913 +1 -120.3533909 +1 9 2 15