Accuracy
propanol
756 Propanol
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Geometry predicted using PM7
ΔHf: -61.2 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
PM7
Propanol
H=-61.2 HR=C&P1970 S=77.10 CP=20.46
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52670437 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53021346 +1 111.1692658 +1 0.0000000 +0 1 2 0
O 1.41374566 +1 111.8932587 +1 -66.1837501 +1 3 1 2
H 1.10695721 +1 109.9979614 +1 -122.2930214 +1 1 2 3
H 1.10754049 +1 109.9774758 +1 121.8126759 +1 1 2 3
H 1.09495325 +1 111.6158800 +1 174.7510074 +1 2 1 3
H 1.09609871 +1 111.6198048 +1 -64.7338605 +1 2 1 3
H 1.09868479 +1 110.9961512 +1 54.4456176 +1 2 1 3
H 1.10549056 +1 111.8381459 +1 172.4977211 +1 3 1 2
H 1.10622054 +1 112.5592358 +1 48.9321211 +1 3 1 2
H 0.97598369 +1 110.8220900 +1 -44.3229085 +1 4 3 1