Accuracy

p-diacetylbenzene diethyl ketal   1409 p-Diacetylbenzene diethyl ketal

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    #  Species Formula
  1399 1,1-Ethanediol, 2-phenyl-, diacetateC12H14O4
  1400 Benzyl diacetateC12H14O4
  1401 Be(II)O4(2-) (YAMBOD) (Geo)H8BeC12O4
  1402 Be(II)O4(2-) (YAMBOD)H8BeC12O4
  1403 1,4,9,10-AnthracenetetroneC14H6O4
  1404 1,4-Dihydroxy-9,10-anthracenedioneC14H8O4
  1405 Diphenyl oxalateC14H10O4
  1406 Dimethyl naphthalene-2,6-dicarboxylateC14H12O4
  1407 Li(I)2(Cp)2O4 (DANPOX) (Geo)C16H26Li2O4
  1408 Li(I)2(Cp)2O4 (DANPOX)C16H26Li2O4
  1409 p-Diacetylbenzene diethyl ketal C18H30O4
  1410 Aspartic acidC4H7NO4
  1411 Glutamic acidC5H9NO4
  1412 4-NitrocatecholC6H5NO4
  1413 p-Nitrobenzoic acidC7H5NO4
  1414 Dinitrogen tetroxideN2O4
  1415 Dinitrogen tetroxide (Geo)N2O4
  1416 DinitromethaneCH2N2O4
  1417 m-DinitrobenzeneC6H4N2O4
  1418 o-DinitrobenzeneC6H4N2O4
  1419 p-DinitrobenzeneC6H4N2O4


ΔHf: -189.7 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
p-Diacetylbenzene diethyl ketal
 H=-189.7 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39306487 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39289753 +1  119.5830532 +1    0.0000000 +0     2     1     0
  C     1.39541857 +1  120.1331969 +1    0.0562915 +1     3     2     1
  C     1.39307743 +1  120.2109301 +1   -1.4043626 +1     4     3     2
  C     1.39557609 +1  120.3005637 +1    1.1079720 +1     1     2     3
  C     1.51680610 +1  117.3109952 +1 -179.3657564 +1     4     3     5
  O     1.40759309 +1  102.8916603 +1   64.5170625 +1     7     4     3
  C     1.42099945 +1  117.0964933 +1 -167.2843034 +1     8     7     4
  C     1.52621963 +1  108.3739551 +1 -106.3632069 +1     9     8     7
  O     1.42438097 +1  110.3150720 +1 -111.3104458 +1     7     4     8
  C     1.41400663 +1  117.2790113 +1  -58.7735711 +1    11     7     4
  C     1.52631778 +1  109.3143817 +1 -101.7791357 +1    12    11     7
  C     1.52707503 +1  116.2263210 +1 -126.4071748 +1     7     4    11
  C     1.51361064 +1  121.3326514 +1  179.0901116 +1     1     2     6
  O     1.41077774 +1  112.3398058 +1  131.5760387 +1    15     1     2
  C     1.42048151 +1  116.7493241 +1  -63.8283129 +1    16    15     1
  C     1.52511482 +1  109.0333168 +1  106.8218110 +1    17    16    15
  O     1.40921993 +1  105.1418189 +1 -119.3648907 +1    15     1    16
  C     1.41755618 +1  117.3631684 +1  177.7862218 +1    19    15     1
  C     1.52562216 +1  108.7291033 +1  104.7272060 +1    20    19    15
  C     1.52895199 +1  112.4310478 +1 -123.4826614 +1    15     1    19
  H     1.09110042 +1  120.4051195 +1  179.9478959 +1     2     1     3
  H     1.09204394 +1  120.5005085 +1 -179.7465588 +1     3     2     4
  H     1.08788605 +1  120.8357157 +1 -178.0301821 +1     5     4     3
  H     1.09014485 +1  119.7538616 +1  179.5841536 +1     6     1     2
  H     1.10169517 +1  112.4673515 +1  124.9959491 +1     9     8    10
  H     1.10746495 +1  102.3636269 +1  116.6415317 +1     9     8    27
  H     1.09411187 +1  111.8399603 +1   78.1047962 +1    10     9     8
  H     1.09858533 +1  110.4041716 +1 -119.3204485 +1    10     9    29
  H     1.09433061 +1  111.2701820 +1 -119.7612716 +1    10     9    30
  H     1.10867085 +1  102.2769779 +1 -118.3069678 +1    12    11    13
  H     1.10279922 +1  112.1049077 +1 -116.5659773 +1    12    11    32
  H     1.09808864 +1  110.3974777 +1  -40.4991362 +1    13    12    11
  H     1.09421391 +1  111.9986755 +1  119.2541201 +1    13    12    34
  H     1.09438843 +1  111.3044795 +1  120.9940652 +1    13    12    35
  H     1.09697989 +1  110.4854699 +1  -71.2738511 +1    14     7     4
  H     1.09391355 +1  111.9492449 +1  121.2048601 +1    14     7    37
  H     1.09742137 +1  110.4514997 +1  119.8035875 +1    14     7    38
  H     1.10402133 +1  111.5935799 +1 -124.2203339 +1    17    16    18
  H     1.10635402 +1  102.7368370 +1 -117.0865264 +1    17    16    40
  H     1.09722420 +1  110.6723495 +1   43.3212167 +1    18    17    16
  H     1.09709141 +1  111.4114761 +1 -119.1570501 +1    18    17    42
  H     1.09385005 +1  111.3098554 +1 -120.6359340 +1    18    17    43
  H     1.10743056 +1  102.5735317 +1  118.2993874 +1    20    19    21
  H     1.10276219 +1  111.7709693 +1  116.8080448 +1    20    19    45
  H     1.09827453 +1  110.5557609 +1   43.6974873 +1    21    20    19
  H     1.09497063 +1  111.8023360 +1 -119.1214082 +1    21    20    47
  H     1.09418467 +1  111.3025845 +1 -120.8681457 +1    21    20    48
  H     1.09664047 +1  111.0784620 +1  -51.5046422 +1    22    15     1
  H     1.09677254 +1  110.2132892 +1  119.9476847 +1    22    15    50
  H     1.09633599 +1  111.4104247 +1  120.6488109 +1    22    15    51