Accuracy
06_pyridoxine_aminopyridine
6 06 Pyridoxine - aminopyridine
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Geometry from the BEGDB - the Benchmark Energy and Geometry Database
ΔHf: -16.7 kcal/mol, REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
PM7
06 Pyridoxine - aminopyridine
H=-16.71+"06_PYRIDOXINE_AMINOPYRIDINE SEPARATED.MOP" HR=CCSDT HWT=10
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.28395275 +0 0.0000000 +0 0.0000000 +0 1 0 0
C 2.72154279 +0 91.8457104 +0 0.0000000 +0 2 1 0
C 1.41424378 +0 60.3930416 +0 179.5102776 +0 3 2 1
C 1.35430695 +0 152.8036906 +0 0.9657752 +0 2 1 3
C 1.24024135 +0 31.5642706 +0 0.1759050 +0 1 2 3
C 1.36903866 +0 60.5165314 +0 -0.2987594 +0 3 2 1
H 1.08207630 +0 179.8944316 +0 -46.6240522 +0 3 2 1
H 1.07768443 +0 122.0453487 +0 179.9873395 +0 4 3 2
H 1.08050702 +0 115.7965138 +0 178.8082754 +0 5 2 1
H 1.07966143 +0 121.6256561 +0 -179.9575851 +0 7 3 2
H 1.03780020 +0 88.0556486 +0 -179.7117733 +0 2 1 3
N 1.85943709 +0 179.7433622 +0 156.1868520 +0 12 2 1
H 1.87388184 +0 89.7050758 +0 -164.3852125 +0 1 2 3
C 2.39997912 +0 150.4094850 +0 -19.3245903 +0 13 12 1
C 1.38084963 +0 90.8266753 +0 179.9671932 +0 15 13 12
C 1.39653613 +0 119.2923653 +0 -0.0361791 +0 16 15 13
C 1.34312778 +0 121.3809177 +0 160.5442731 +0 13 12 1
H 1.08141465 +0 148.2598244 +0 -0.2323307 +0 15 13 12
H 1.08146282 +0 119.9705625 +0 -179.9200349 +0 16 15 13
H 1.07921512 +0 121.8342795 +0 -179.8226669 +0 17 16 15
H 1.08376755 +0 115.5860022 +0 -0.2461785 +0 18 13 12
N 1.02136044 +0 178.7295740 +0 48.8587127 +0 14 1 2
H 1.00469682 +0 115.0866490 +0 -166.5971172 +0 23 14 12
C 1.34512349 +0 120.2974387 +0 -19.3189582 +0 13 12 1