PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
beta-propiolactone
1067 beta-Propiolactone
(Previous)
(Back)
(Next)
ΔHf: -67.6 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
I.P.: 10.6 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
beta-Propiolactone
H=-67.61 HR=NIST I=10.6 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.46961021 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.54914298 +1 89.9005693 +1 0.0000000 +0 1 2 0
C 1.39849182 +1 92.0950271 +1 -0.0346596 +1 2 1 3
O 1.18370003 +1 126.8597139 +1 179.9664316 +1 4 2 1
H 1.09248275 +1 109.1088221 +1 -118.5396214 +1 1 2 4
H 1.09251803 +1 109.0938231 +1 118.5763414 +1 1 2 4
H 1.09406699 +1 116.4579932 +1 -115.3248225 +1 3 1 2
H 1.09403529 +1 116.4448100 +1 115.2619269 +1 3 1 2