Accuracy
beta-alanine
1216 beta-Alanine
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Geometry predicted using PM7
ΔHf: -101.0 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.
PM7
beta-Alanine
H=-101.0 HR=NIST
N -0.00167599 +1 0.02452674 +1 -0.03219302 +1
C 1.47541319 +1 0.03347653 +1 -0.03161651 +1
C 1.92843537 +1 1.50520988 +1 -0.03553988 +1
C 3.41115687 +1 1.59328509 +1 0.06732035 +1
O 3.80413593 +1 2.89521164 +1 0.02931722 +1
O 4.22272596 +1 0.71113645 +1 0.16959740 +1
H -0.37746158 +1 -0.84835373 +1 0.29639397 +1
H -0.38442136 +1 0.22811395 +1 -0.93969234 +1
H 1.92302895 +1 -0.50926715 +1 -0.89185275 +1
H 1.84461031 +1 -0.47282428 +1 0.88938502 +1
H 1.44384844 +1 2.05131815 +1 0.80871148 +1
H 1.56587962 +1 2.03277029 +1 -0.94323354 +1
H 4.78120585 +1 3.01889285 +1 0.10014744 +1