PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

1,3-difluorobenzene   1554 1,3-Difluorobenzene

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1544 Difluoromethane, cationCH2F2
  1545 DifluoromethaneCH2F2
  1546 DifluoromethylboraneH3BCF2
  1547 MethyldifluoroboraneH3BCF2
  1548 DifluoroacetyleneC2F2
  1549 gem-DifluoroethyleneC2H2F2
  1550 CH3CF2, cationC2H3F2
  1551 1,1-DifluoroethaneC2H4F2
  1552 F2BCHCH2H3BC2F2
  1553 1,2-DifluorobenzeneC6H4F2
  1554 1,3-Difluorobenzene C6H4F2
  1555 1,4-DifluorobenzeneC6H4F2
  1556 Phenyldifluoroborane (Geo)H5BC6F2
  1557 NF2.NF2
  1558 Difluoro nitrogen, anionNF2
  1559 Aminodifluoroborane (Geo)H2BNF2
  1560 t-ButyldifluoroamineC4H9NF2
  1561 N,N'-DifluorobenzylamineC7H7NF2
  1562 cis-DifluorodiazeneN2F2
  1563 trans-DifluorodiazeneN2F2
  1564 NF2-CN (Geo)CN2F2


ΔHf: -73.9 kcal/mol,     REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
  
 PM7
1,3-Difluorobenzene
 H=-73.9 HR=G3-99
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39402085 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39516193 +1  123.1762501 +1    0.0000000 +0     2     1     0
  C     1.39434058 +1  118.3218705 +1   -0.0090863 +1     3     2     1
  C     1.39399224 +1  120.8768736 +1   -0.0025793 +1     4     3     2
  C     1.39520370 +1  118.3618138 +1    0.0060455 +1     5     4     3
  F     1.32292513 +1  118.5518253 +1 -179.9927392 +1     6     5     4
  F     1.32316137 +1  118.2380332 +1  179.9978215 +1     2     1     3
  H     1.08884369 +1  121.9681736 +1 -179.9964491 +1     1     2     3
  H     1.08837873 +1  121.0769683 +1  179.9996120 +1     3     2     4
  H     1.09162245 +1  119.5307980 +1  179.9986651 +1     4     3     5
  H     1.08848282 +1  120.6571359 +1  179.9997846 +1     5     4     6