Accuracy
62 Pentane - AcNH2
84 62 Pentane - AcNH2
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Geometry from the BEGDB - the Benchmark Energy and Geometry Database
ΔHf: -3.5 kcal/mol, REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
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62 Pentane - AcNH2
H=-3.53+"62 Pentane - AcNH2 (Separated).mop" HR=CCSDT HWT=5
C -0.00001000 +0 0.00000000 +0 0.00000000 +0
H -0.02262300 +0 -0.55326000 +0 -0.93907700 +0
H -0.07197800 +0 -0.72878100 +0 0.80825600 +0
H -0.88826900 +0 0.62873100 +0 0.03950300 +0
C 1.27820600 +0 0.82050000 +0 0.11560500 +0
H 1.27051500 +0 1.40636800 +0 1.03688300 +0
H 1.32538900 +0 1.53868000 +0 -0.70623400 +0
C 2.53093600 +0 -0.04515400 +0 0.08898200 +0
H 2.50159100 +0 -0.75025300 +0 0.92641700 +0
H 2.53395700 +0 -0.65373700 +0 -0.82093200 +0
C 3.81936200 +0 0.76317200 +0 0.16257400 +0
H 3.80104900 +0 1.37666800 +0 1.06513500 +0
H 3.85406300 +0 1.45448300 +0 -0.68256400 +0
C 5.06034100 +0 -0.12003800 +0 0.14976400 +0
H 5.10848500 +0 -0.71215700 +0 -0.76435500 +0
H 5.97550000 +0 0.46719600 +0 0.21445100 +0
H 5.04706300 +0 -0.81625800 +0 0.98916000 +0
C 2.62992800 +0 0.52434800 +0 3.64705000 +0
O 2.65684000 +0 1.70942200 +0 3.35520900 +0
N 3.76250800 +0 -0.22753000 +0 3.74987000 +0
H 4.63344900 +0 0.19505100 +0 3.48120800 +0
H 3.72357100 +0 -1.21941600 +0 3.88129300 +0
C 1.33970700 +0 -0.21458900 +0 3.91150400 +0
H 1.48695700 +0 -1.17531100 +0 4.39862800 +0
H 0.83348000 +0 -0.37289800 +0 2.96069100 +0
H 0.70176300 +0 0.41264700 +0 4.52677600 +0