Accuracy
61 Pentane - AcOH
83 61 Pentane - AcOH
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Geometry from the BEGDB - the Benchmark Energy and Geometry Database
ΔHf: -2.9 kcal/mol, REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
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61 Pentane - AcOH
H=-2.91+"61 Pentane - AcOH (Separated).mop" HR=CCSDT HWT=5
C -0.00001000 +0 0.00000000 +0 0.00000000 +0
H -0.21538300 +0 -0.59285200 +0 -0.88890000 +0
H 0.04901100 +0 -0.68337100 +0 0.84748900 +0
H -0.83669100 +0 0.68001800 +0 0.15606600 +0
C 1.31363700 +0 0.75435300 +0 -0.16193500 +0
H 1.48663600 +0 1.38550700 +0 0.71336900 +0
H 1.24915800 +0 1.43052000 +0 -1.01779200 +0
C 2.50183700 +0 -0.17963500 +0 -0.35134800 +0
H 2.58477900 +0 -0.84006400 +0 0.51670400 +0
H 2.31448600 +0 -0.83092400 +0 -1.21012400 +0
C 3.81833700 +0 0.55625000 +0 -0.56233400 +0
H 3.98697400 +0 1.24284700 +0 0.27111300 +0
H 3.74143000 +0 1.17881800 +0 -1.45662800 +0
C 5.00291100 +0 -0.39178600 +0 -0.69387500 +0
H 4.86407700 +0 -1.06813900 +0 -1.53709100 +0
H 5.93683600 +0 0.14676800 +0 -0.84730300 +0
H 5.11052900 +0 -1.00233500 +0 0.20274100 +0
C 1.79177400 +0 -0.15278800 +0 3.28991800 +0
O 1.36916000 +0 -1.26796800 +0 3.09277100 +0
O 0.97808100 +0 0.90617700 +0 3.52250700 +0
H 0.07731900 +0 0.55179700 +0 3.48197100 +0
C 3.23204100 +0 0.25687800 +0 3.30712300 +0
H 3.85786400 +0 -0.61330300 +0 3.14896800 +0
H 3.40807800 +0 0.99115200 +0 2.52399800 +0
H 3.46935200 +0 0.72617900 +0 4.25892500 +0