PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(2a,4a,6b)-2,4,6-trimethyl-1,3-dioxane
1143 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane
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# | Species | Formula |
1133 | 3-Ethyl-2,4-pentanedione | C7H12O2 | |
1134 | 5-Methyl-2,4-hexanedione | C7H12O2 | |
1135 | Butyl 2-propenoate | C7H12O2 | |
1136 | Ethyl (Z)-2-pentenoate | C7H12O2 | |
1137 | Ethyl (Z)-3-pentenoate | C7H12O2 | |
1138 | Ethyl 4-pentenoate | C7H12O2 | |
1139 | Ethyl trans-2-pentenoate | C7H12O2 | |
1140 | Heptanolactone | C7H12O2 | |
1141 | Isopropyl 2-butenoate | C7H12O2 | |
1142 | Propyl (E)-2-butenoate | C7H12O2 | |
1143 | (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane | C7H14O2 | |
1144 | 1,1-Dimethoxycyclopentane | C7H14O2 | |
1145 | 1,1-Dimethylpropyl acetate | C7H14O2 | |
1146 | Ethyl 2-methylbutanoate | C7H14O2 | |
1147 | Ethyl 3-methylbutanoate | C7H14O2 | |
1148 | Ethyl pentanoate | C7H14O2 | |
1149 | Methyl 3,3-dimethylbutanoate | C7H14O2 | |
1150 | Methyl hexanoate | C7H14O2 | |
1151 | 1,3-Diethoxypropane | C7H16O2 | |
1152 | 1,7-Heptanediol | C7H16O2 | |
1153 | m-Methylbenzoic acid | C8H8O2 | |
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ΔHf: -106.8 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
(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane
H=-106.8 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52686488 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53441273 +1 112.2502717 +1 0.0000000 +0 2 1 0
C 1.53378710 +1 108.5773439 +1 -168.8296162 +1 3 2 1
O 1.42179858 +1 109.3990994 +1 53.8532999 +1 4 3 2
C 1.41167600 +1 114.0088556 +1 -56.2256690 +1 5 4 3
O 1.42151722 +1 104.0090190 +1 -118.1957006 +1 2 1 3
C 1.52634988 +1 112.3049176 +1 115.0265220 +1 4 3 5
C 1.52234040 +1 105.5088563 +1 170.9374284 +1 6 5 4
H 1.09743539 +1 110.7931976 +1 -179.0422575 +1 1 2 3
H 1.09841176 +1 110.8161901 +1 -118.1685969 +1 1 2 10
H 1.09330771 +1 111.6150861 +1 -120.9056678 +1 1 2 11
H 1.11333243 +1 111.4136458 +1 -116.1508120 +1 2 1 7
H 1.10064611 +1 111.3133297 +1 -123.1098388 +1 3 2 4
H 1.10817100 +1 109.3948792 +1 -117.3816091 +1 3 2 14
H 1.11334679 +1 111.2752086 +1 125.6999965 +1 4 3 8
H 1.11014205 +1 109.4323818 +1 124.4189123 +1 6 5 9
H 1.09850445 +1 110.8438619 +1 -62.1131775 +1 8 4 3
H 1.09752948 +1 110.7897617 +1 -118.0924124 +1 8 4 18
H 1.09333649 +1 111.6042371 +1 -121.0169283 +1 8 4 19
H 1.09564899 +1 110.9724814 +1 -179.5902363 +1 9 6 5
H 1.10011924 +1 110.3389465 +1 119.2103369 +1 9 6 21
H 1.09586362 +1 110.9476704 +1 119.1402440 +1 9 6 22