PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1-piperidineacetonitrile
639 1-Piperidineacetonitrile
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ΔHf: 19.8 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
1-Piperidineacetonitrile
H=19.8 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.53192388 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53944992 +1 110.3936384 +1 0.0000000 +0 2 1 0
N 1.48452358 +1 109.2594035 +1 -58.3994243 +1 3 2 1
C 1.48471406 +1 111.2816508 +1 61.2790332 +1 4 3 2
C 1.53204471 +1 109.1660058 +1 56.4942469 +1 1 2 3
C 1.48643485 +1 110.8465697 +1 123.2063241 +1 4 3 5
C 1.45593101 +1 108.7309528 +1 71.9882695 +1 7 4 3
N 1.15601650 +1 144.2707068 +1 -179.7256210 +1 8 4 7
H 1.10515464 +1 110.3452548 +1 121.4191382 +1 1 2 6
H 1.10518215 +1 110.4476170 +1 116.9040538 +1 1 2 10
H 1.10874145 +1 109.7644354 +1 -120.6294592 +1 2 1 3
H 1.10393415 +1 110.9169177 +1 -117.3679486 +1 2 1 12
H 1.11308989 +1 109.3100476 +1 -118.1238824 +1 3 2 4
H 1.11022200 +1 110.0434452 +1 -117.5843048 +1 3 2 14
H 1.11187047 +1 108.2415953 +1 179.8169087 +1 5 4 3
H 1.11022450 +1 112.8157161 +1 -118.7968076 +1 5 4 16
H 1.10346529 +1 110.9037034 +1 -178.7420671 +1 6 1 2
H 1.10848468 +1 109.8363639 +1 -117.5160893 +1 6 1 18
H 1.12237735 +1 108.5874648 +1 118.6995282 +1 7 4 8
H 1.11893011 +1 113.5464665 +1 118.1414932 +1 7 4 20