Back to Features of PM6
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DHf: 3.2 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.
CHARGE=-1 Neopentyl, anion H=3.2 HR=NIST C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 C 2.55584174 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 C 1.47663745 +1 89.5847681 +1 0.0000000 +0 2 1 0 0.0000 H 1.09664288 +1 111.2703470 +1 179.7747232 +1 3 2 1 0.0000 C 1.48154457 +1 119.0477195 +1 -0.3613493 +1 2 3 4 0.0000 C 1.47694536 +1 122.7883899 +1 179.7091926 +1 2 3 4 0.0000 H 1.10128106 +1 112.3239360 +1 59.9072194 +1 3 2 1 0.0000 H 1.10135305 +1 112.3257384 +1 -60.3939434 +1 3 2 1 0.0000 H 1.08812721 +1 143.2900233 +1 -179.8938217 +1 1 2 3 0.0000 H 1.09230893 +1 91.7295025 +1 53.8321503 +1 1 2 3 0.0000 H 1.09235895 +1 91.7192745 +1 -53.6501328 +1 1 2 3 0.0000 H 1.10094204 +1 111.9934841 +1 119.6909042 +1 5 2 6 0.0000 H 1.09600317 +1 111.7868515 +1 -0.3753997 +1 5 2 6 0.0000 H 1.10088617 +1 111.9888408 +1 -120.4461792 +1 5 2 6 0.0000 H 1.11559807 +1 110.6776056 +1 -57.6738468 +1 6 2 5 0.0000 H 1.11555297 +1 110.6972247 +1 57.9629993 +1 6 2 5 0.0000