PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
2,3-butanediol, 2,3-dimethyl-, monoformate
1330 2,3-Butanediol, 2,3-dimethyl-, monoformate
(Previous)
(Back)
(Next)
ΔHf: -161.7 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
2,3-Butanediol, 2,3-dimethyl-, monoformate
HR=NIST H=-161.7
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52758982 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.52735300 +1 111.1873717 +1 0.0000000 +0 2 1 0
O 1.42037104 +1 109.4271081 +1 121.1324488 +1 2 1 3
C 1.57143824 +1 112.1084245 +1 112.6964004 +1 2 1 4
C 1.52441882 +1 111.6472614 +1 -53.5959160 +1 5 2 1
O 1.43397866 +1 101.1422655 +1 116.9355787 +1 5 2 6
C 1.52418157 +1 111.5891828 +1 117.0000086 +1 5 2 7
C 1.35925079 +1 119.2535001 +1 -179.9545209 +1 7 5 2
O 1.20244557 +1 116.6573728 +1 179.8588080 +1 9 7 5
H 1.10009098 +1 110.5949061 +1 74.4455763 +1 1 2 3
H 1.09616589 +1 111.3740329 +1 119.7168642 +1 1 2 11
H 1.09407368 +1 112.0606034 +1 120.4336608 +1 1 2 12
H 1.09620985 +1 111.3638030 +1 165.6507364 +1 3 2 1
H 1.10002300 +1 110.6714481 +1 119.9511233 +1 3 2 14
H 1.09433826 +1 112.0114858 +1 119.7916930 +1 3 2 15
H 0.97387398 +1 110.9649007 +1 -60.6658398 +1 4 2 1
H 1.10235032 +1 109.9387204 +1 -48.3988706 +1 6 5 2
H 1.09706584 +1 111.5509005 +1 118.8178694 +1 6 5 18
H 1.09326921 +1 112.9236832 +1 121.7122392 +1 6 5 19
H 1.09713415 +1 111.5316151 +1 -70.4656716 +1 8 5 2
H 1.10237655 +1 109.9940371 +1 118.8494300 +1 8 5 21
H 1.09333725 +1 112.8974714 +1 119.5255063 +1 8 5 22
H 1.08798284 +1 117.1208669 +1 -179.9981001 +1 9 7 10