Accuracy
n-pentane
165 n-Pentane
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Geometry predicted using PM7
ΔHf: -35.1 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 10.3 eV, REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
PM7
n-Pentane
H=-35.10,0.15 HR=C&P1970 I=10.3 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52839249 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53442316 +1 110.9638828 +1 0.0000000 +0 2 1 0
C 1.53388344 +1 110.8907893 +1 179.8870907 +1 3 2 1
C 1.52840031 +1 110.9469141 +1 179.9509795 +1 4 3 2
H 1.09571480 +1 111.1990572 +1 179.8987224 +1 5 4 3
H 1.09568749 +1 111.4501295 +1 59.9416396 +1 5 4 3
H 1.09567824 +1 111.4404187 +1 -60.1547744 +1 5 4 3
H 1.10650343 +1 109.9085400 +1 58.0389330 +1 4 3 2
H 1.10650718 +1 109.9153701 +1 -58.1162515 +1 4 3 2
H 1.10591826 +1 109.9623481 +1 57.9637860 +1 3 2 1
H 1.10595549 +1 109.9477734 +1 -58.1080052 +1 3 2 1
H 1.10648904 +1 109.9229772 +1 58.0073553 +1 2 3 4
H 1.10651879 +1 109.9124772 +1 -58.1460587 +1 2 3 4
H 1.09570272 +1 111.1956864 +1 -179.9197716 +1 1 2 3
H 1.09567007 +1 111.4452166 +1 60.1354857 +1 1 2 3
H 1.09568335 +1 111.4552150 +1 -59.9674714 +1 1 2 3