Back to Features of PM6
|
|
DHf: -6.0 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.
1-Ethyl cyclopentene H=-5.98 HR=NIST C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 C 1.50842245 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 C 1.55072993 +1 105.0131938 +1 0.0000000 +0 2 1 0 0.0000 C 1.54896012 +1 106.1106227 +1 -0.0600542 +1 3 2 1 0.0000 C 1.34273534 +1 112.1820951 +1 0.0394288 +1 1 2 3 0.0000 H 1.07368552 +1 120.0667007 +1 179.9921128 +1 1 2 5 0.0000 H 1.10279933 +1 111.1055541 +1 -120.7141054 +1 2 1 3 0.0000 H 1.10284662 +1 111.1112096 +1 -118.5876792 +1 2 1 7 0.0000 H 1.10017505 +1 111.0072816 +1 -120.7164540 +1 3 2 4 0.0000 H 1.10206418 +1 111.4995221 +1 120.4989140 +1 4 3 2 0.0000 C 1.49359934 +1 129.4119523 +1 -179.9954884 +1 5 1 2 0.0000 H 1.10205517 +1 111.4929467 +1 119.1391550 +1 4 3 10 0.0000 H 1.10021957 +1 111.0031421 +1 -118.5807016 +1 3 2 9 0.0000 H 1.11097250 +1 109.0643228 +1 -122.8727219 +1 11 5 1 0.0000 H 1.11097298 +1 109.0587405 +1 -114.7683734 +1 11 5 14 0.0000 C 1.52811808 +1 114.0294666 +1 -122.6185366 +1 11 5 15 0.0000 H 1.09583199 +1 111.4835922 +1 60.1382590 +1 16 11 5 0.0000 H 1.09588480 +1 111.4556882 +1 -120.0836065 +1 16 11 17 0.0000 H 1.09498187 +1 111.0396396 +1 -119.9417555 +1 16 11 18 0.0000