PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
diethanolamine
1232 Diethanolamine
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ΔHf: -94.9 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
Diethanolamine
H=-94.91 HR=NIST
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.41030352 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.54283270 +1 109.4819819 +1 0.0000000 +0 2 1 0
N 1.47894412 +1 107.5855795 +1 -179.4896762 +1 3 2 1
C 1.47880026 +1 111.7976285 +1 172.1535572 +1 4 3 2
C 1.54290250 +1 107.6271575 +1 -172.3876219 +1 5 4 3
O 1.41069187 +1 109.3363781 +1 179.1322204 +1 6 5 4
H 0.97694683 +1 110.9451806 +1 66.5002327 +1 1 2 3
H 1.10514267 +1 103.1387970 +1 119.8332901 +1 2 1 3
H 1.10407179 +1 110.2813838 +1 116.7972868 +1 2 1 9
H 1.11029727 +1 110.0057615 +1 -124.3515351 +1 3 2 4
H 1.11095479 +1 109.6759776 +1 -117.1018294 +1 3 2 11
H 1.02040640 +1 110.4834567 +1 123.5543021 +1 4 3 5
H 1.11019126 +1 113.7165064 +1 -122.1017383 +1 5 4 6
H 1.11109146 +1 109.0734909 +1 -118.9433507 +1 5 4 14
H 1.10508471 +1 112.4134373 +1 113.8820303 +1 6 5 7
H 1.10380191 +1 111.8113047 +1 123.6793731 +1 6 5 16
H 0.97694203 +1 110.9430559 +1 -66.6050366 +1 7 6 5