Time stamp: Thu Mar 11 08:55:57 2021
Benzene (BENZEN)
17 Benzene (BENZEN)
(Previous) n-Pentane (PENTAN01)
(Back) Elements:
H 6
C 6
(Z = 4)
(Periodic Table)
(Next) Cyclohexane (CYCHEX)
Aromatic ring solids: Benzene, Naphthalene, Fluorene, Anthracene, Phenanthrene, Tetracene, Pyrene, Pentacene, Chrysene, Azuleno-azulene, Coronene
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 9.55 6.92 7.44 90.00 90.00 90.00 491.68 1.055 13.6 calc'd using PM7
PM7: 9.46 6.77 7.06 89.86 88.99 89.78 451.75 1.149 11.1 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 9.27 6.81 7.18 89.45 90.20 89.88 453.74 1.143 15.1 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 12:58:43 |
Feb 23 2021 @ 05:51:30
ARC file |
Feb 24 2021 @ 04:25:49 |
For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/
Optimized PM7 data set:
MERS=(1,1,1) CCDC Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
BENZENE (BENZEN)
H -0.01127973 +1 -0.0228826 +1 -0.0215556 +1
C -3.68986886 +1 1.9968187 +1 -0.9891977 +1
C -2.11265738 +1 2.4449628 +1 -2.7614691 +1
H -3.43546231 +1 3.9254056 +1 -1.9234881 +1
H -4.47770434 +1 2.3313758 +1 -0.3133359 +1
H -1.66724528 +1 3.1359831 +1 -3.4761637 +1
C -3.26764835 +1 0.6688515 +1 -0.9522635 +1
C -1.69135186 +1 1.1167238 +1 -2.7246228 +1
C -2.26942342 +1 0.2276593 +1 -1.8189657 +1
H -3.71904032 +1 -0.0210202 +1 -0.2394929 +1
H -0.90839379 +1 0.7794889 +1 -3.4039687 +1
H -1.94076218 +1 -0.8096411 +1 -1.7877764 +1
C -3.10901990 +1 2.8862304 +1 -1.8921231 +1
C 1.42882119 +1 -1.8849916 +1 -1.8891770 +1
C 2.00897713 +1 -2.7749773 +1 -0.9871845 +1
C 0.43278757 +1 -2.3259498 +1 -2.7594303 +1
H 1.75664555 +1 -0.8464807 +1 -1.9183251 +1
H 2.79751178 +1 -2.4398353 +1 -0.3119040 +1
H -0.01240102 +1 -1.6359536 +1 -3.4748779 +1
C 1.58370836 +1 -4.1021252 +1 -0.9490659 +1
C 0.01044513 +1 -3.6546314 +1 -2.7230283 +1
C 0.58666878 +1 -4.5434725 +1 -1.8172412 +1
H 2.03164673 +1 -4.7916193 +1 -0.2337558 +1
H -0.77262231 +1 -3.9912810 +1 -3.4027024 +1
H 0.25876604 +1 -5.5816795 +1 -1.7866921 +1
C -3.11589034 +1 -4.5462796 +1 1.5564123 +1
C -3.69400519 +1 -3.6570224 +1 2.4600188 +1
C -2.11567723 +1 -4.1063095 +1 0.6904041 +1
H -3.44604902 +1 -5.5840671 +1 1.5253337 +1
H -4.48267600 +1 -3.9930082 +1 3.1356141 +1
H -1.66835901 +1 -4.7975120 +1 -0.0223836 +1
C -3.26695183 +1 -2.3313032 +1 2.5003520 +1
C -1.69208862 +1 -2.7781285 +1 0.7280740 +1
C -2.26922431 +1 -1.8892512 +1 1.6332248 +1
H -3.71286709 +1 -1.6404191 +1 3.2155044 +1
H -0.90821397 +1 -2.4410060 +1 0.0502624 +1
H -1.94248861 +1 -0.8508233 +1 1.6651225 +1
C 1.43609733 +1 0.2288852 +1 1.5573843 +1
C 2.01350396 +1 1.1180077 +1 2.4624112 +1
C 0.43696811 +1 0.6685867 +1 0.6907017 +1
H 1.76690988 +1 -0.8087334 +1 1.5252703 +1
H 2.80123398 +1 0.7841179 +1 3.1391145 +1
C 1.58713832 +1 2.4445583 +1 2.5020673 +1
C 0.01400637 +1 1.9966799 +1 0.7278575 +1
C 0.59015077 +1 2.8858594 +1 1.6340468 +1
H 2.03333857 +1 3.1346250 +1 3.2179612 +1
H -0.76925889 +1 2.3340265 +1 0.0495533 +1
H 0.26207977 +1 3.9236537 +1 1.6660190 +1
Tv -0.02653911 +1 9.4589782 +1 0.0043361 +1
Tv -0.00849075 +1 0.0226358 +1 6.7658565 +1
Tv 7.05837272 +1 0.1437047 +1 0.0251928 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) Z=4 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Benzene (BENZEN) (PM6-D3H4)
H -0.02059297 +1 -0.1009720 +1 -0.0603862 +1
C -3.63450589 +1 1.9291348 +1 -0.9437305 +1
C -2.08787186 +1 2.3824948 +1 -2.7504920 +1
H -3.39698682 +1 3.8637098 +1 -1.8806715 +1
H -4.40935705 +1 2.2568881 +1 -0.2494779 +1
H -1.65496225 +1 3.0740341 +1 -3.4739660 +1
C -3.20960124 +1 0.5967691 +1 -0.9176044 +1
C -1.66171319 +1 1.0506778 +1 -2.7229335 +1
C -2.22563092 +1 0.1558835 +1 -1.8080795 +1
H -3.64309073 +1 -0.0951995 +1 -0.1950123 +1
H -0.88491570 +1 0.7223073 +1 -3.4148240 +1
H -1.89873787 +1 -0.8842512 +1 -1.7868540 +1
C -3.07179885 +1 2.8233333 +1 -1.8595738 +1
C 1.41379946 +1 -1.8245845 +1 -1.8654377 +1
C 1.96761210 +1 -2.7352320 +1 -0.9598583 +1
C 0.42128358 +1 -2.2434090 +1 -2.7569896 +1
H 1.75281084 +1 -0.7884829 +1 -1.8778241 +1
H 2.75022658 +1 -2.4232176 +1 -0.2670215 +1
H -0.00503721 +1 -1.5389587 +1 -3.4717877 +1
C 1.52285794 +1 -4.0609358 +1 -0.9435664 +1
C -0.02294526 +1 -3.5694033 +1 -2.7411687 +1
C 0.52961038 +1 -4.4796223 +1 -1.8347588 +1
H 1.94842809 +1 -4.7651888 +1 -0.2282327 +1
H -0.80418451 +1 -3.8817124 +1 -3.4356482 +1
H 0.18745899 +1 -5.5149278 +1 -1.8203785 +1
C -3.08347590 +1 -4.4694139 +1 1.5562534 +1
C -3.63987021 +1 -3.5651535 +1 2.4658475 +1
C -2.08930988 +1 -4.0444455 +1 0.6685895 +1
H -3.42189472 +1 -5.5055346 +1 1.5370467 +1
H -4.42209386 +1 -3.8815397 +1 3.1572292 +1
H -1.66024832 +1 -4.7446780 +1 -0.0486914 +1
C -3.19903888 +1 -2.2380393 +1 2.4881035 +1
C -1.64743894 +1 -2.7179119 +1 0.6921933 +1
C -2.20578973 +1 -1.8126183 +1 1.6009765 +1
H -3.62753890 +1 -1.5404491 +1 3.2055098 +1
H -0.86328968 +1 -2.4009981 +1 0.0020687 +1
H -1.86825635 +1 -0.7760449 +1 1.6178275 +1
C 1.39159704 +1 0.1549199 +1 1.5580382 +1
C 1.94666778 +1 1.0503594 +1 2.4775640 +1
C 0.40713926 +1 0.5917899 +1 0.6655801 +1
H 1.72432621 +1 -0.8832895 +1 1.5345302 +1
H 2.72199268 +1 0.7258621 +1 3.1722257 +1
C 1.51286867 +1 2.3796734 +1 2.5056256 +1
C -0.02629087 +1 1.9211326 +1 0.6939961 +1
C 0.52961927 +1 2.8171654 +1 1.6131496 +1
H 1.94030422 +1 3.0702279 +1 3.2310323 +1
H -0.80253457 +1 2.2472297 +1 -0.0005008 +1
H 0.19805266 +1 3.8555468 +1 1.6346446 +1
Tv -0.02310308 +1 9.2722542 +1 0.0086808 +1
Tv -0.01310456 +1 0.0078991 +1 6.8110830 +1
Tv 7.18454110 +1 -0.0070979 +1 0.0823431 +1