PM7 Accuracy

4,5-tetramethylene-1,3-dithiol-2-thione   2303 4,5-Tetramethylene-1,3-dithiol-2-thione

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    #  Species Formula
  2293 Sulfur, trimer (open chain)S3
  2294 HS3HS3
  2295 Hydrogen trisulfideHS3
  2296 2,3,4-TrithiapentaneC2H6S3
  2297 1,3-Dithiol-2-thioneC3H2S3
  2298 1,3-Dithiolan-2-thioneC3H4S3
  2299 TrimethylthioboraneH9BC3S3
  2300 TriethylthioboraneH15BC6S3
  2301 1,3-Benzodithiole-2-thioneC7H4S3
  2302 3H-1,2-Benzodithiole-3-thioneC7H4S3
  2303 4,5-Tetramethylene-1,3-dithiol-2-thione C7H8S3
  2304 Tri-n-propylthioboraneH21BC9S3
  2305 TriphenylthioboraneH15BC18S3
  2306 Sulfur tetramerS4
  2307 Sulfur, tetramer (open chain)S4
  2308 Hydrogen tetrasulfideH2S4
  2309 SiS4 (DANCUQ) (Geo)C4H8SiS4
  2310 SiS4 (DANCUQ)C4H8SiS4
  2311 Sulfur, pentamerS5
  2312 Hydrogen pentasulfideH2S5
  2313 S6 (Geo)S6


DHf: 29.5 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
4,5-Tetramethylene-1,3-dithiol-2-thione
 H=29.54 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.54028182  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53259890  1  110.6365790  1    0.0000000  0     2     1     0
  C     1.54006201  1  110.6952522  1   62.5063832  1     3     2     1
  C     1.48468662  1  110.5644070  1  -45.7090791  1     4     3     2
  C     1.34369583  1  124.3162853  1   16.2446131  1     5     4     3
  S     1.76468154  1  116.9166336  1  179.4324623  1     6     5     4
  C     1.77514064  1   97.1378578  1   -0.1800883  1     7     6     5
  S     1.77492016  1  111.9121732  1   -0.0062197  1     8     7     6
  S     1.59633730  1  124.0344931  1  179.9836247  1     8     7     9
  H     1.11395019  1  109.5016464  1   75.4714440  1     1     2     3
  H     1.11134595  1  109.1447971  1  114.9867275  1     1     2    11
  H     1.10510145  1  109.9574510  1 -122.2392885  1     2     1     3
  H     1.10714083  1  109.7117796  1 -116.3114169  1     2     1    13
  H     1.10711192  1  109.8546364  1 -121.4132855  1     3     2     4
  H     1.10528493  1  110.3767939  1 -116.6412840  1     3     2    15
  H     1.11124561  1  109.1918419  1 -123.7270280  1     4     3     5
  H     1.11421634  1  109.4581805  1 -115.0412977  1     4     3    17