PM7 Accuracy

1,3-difluorobenzene   1555 1,3-Difluorobenzene

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  1545 Difluoromethane, cationCH2F2
  1546 DifluoromethaneCH2F2
  1547 DifluoromethylboraneH3BCF2
  1548 MethyldifluoroboraneH3BCF2
  1549 DifluoroacetyleneC2F2
  1550 gem-DifluoroethyleneC2H2F2
  1551 CH3CF2, cationC2H3F2
  1552 1,1-DifluoroethaneC2H4F2
  1553 F2BCHCH2H3BC2F2
  1554 1,2-DifluorobenzeneC6H4F2
  1555 1,3-Difluorobenzene C6H4F2
  1556 1,4-DifluorobenzeneC6H4F2
  1557 Phenyldifluoroborane (Geo)H5BC6F2
  1558 NF2.NF2
  1559 Difluoro nitrogen, anionNF2
  1560 Aminodifluoroborane (Geo)H2BNF2
  1561 t-ButyldifluoroamineC4H9NF2
  1562 N,N'-DifluorobenzylamineC7H7NF2
  1563 cis-DifluorodiazeneN2F2
  1564 trans-DifluorodiazeneN2F2
  1565 NF2-CN (Geo)CN2F2


DHf: -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