Accuracy

cyclopropyl benzene    269 Cyclopropyl benzene

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

    

    #  Species Formula
   259 3,4-Dimethyl hexaneC8H18
   260 3-Ethyl hexaneC8H18
   261 3-Ethyl-2-methyl pentaneC8H18
   262 3-Ethyl-3-methyl pentaneC8H18
   263 3-Methyl heptaneC8H18
   264 4-Methyl heptaneC8H18
   265 n-OctaneC8H18
   266 Li(I)4(Et)4 (ETHYLI) (Geo)C8H20Li4
   267 Li(I)4(Et)4 (ETHYLI)C8H20Li4
   268 alpha-Methyl styreneC9H10
   269 Cyclopropyl benzene C9H10
   270 1,3,5-Trimethyl cyclohexaneC9H18
   271 cis-cis-trans-1,3,5-Trimethyl cyclohexaneC9H18
   272 3,3-DiethylpentaneC9H20
   273 n-NonaneC9H20
   274 Tri-isopropylboraneH21BC9
   275 TripropylboraneH21BC9
   276 AzuleneC10H8
   277 Naphthalene (Geo)C10H8
   278 NaphthaleneC10H8
   279 1,4-Dicyclopropylbuta-1,3-diyneC10H10


ΔHf: 36.0 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
Cyclopropyl benzene
 H=36.02 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39660479 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39278106 +1  119.9510771 +1    0.0000000 +0     2     1     0
  C     1.39400650 +1  120.1084577 +1   -0.0459501 +1     3     2     1
  C     1.39393096 +1  119.9559401 +1   -0.0999013 +1     4     3     2
  C     1.39649590 +1  119.9184653 +1    0.2366906 +1     1     2     3
  C     1.47947624 +1  120.0204324 +1  178.9344449 +1     1     2     3
  C     1.51571929 +1  120.1082019 +1   55.4237459 +1     7     1     2
  C     1.51573833 +1  120.1056142 +1  125.6230116 +1     7     1     2
  H     1.08795258 +1  119.7980793 +1 -179.8190062 +1     2     1     6
  H     1.08819325 +1  119.8988188 +1  179.9762165 +1     3     2     1
  H     1.08752409 +1  120.0155422 +1  179.9439468 +1     4     3     2
  H     1.08820542 +1  120.0135025 +1 -179.9503204 +1     5     4     3
  H     1.08795195 +1  119.8071240 +1  179.8044749 +1     6     1     2
  H     1.09970457 +1  111.8641875 +1  -89.4822002 +1     7     1     2
  H     1.08719254 +1  119.4755566 +1    0.2959148 +1     8     7     1
  H     1.08562119 +1  119.6898229 +1 -140.8923703 +1     8     7     1
  H     1.08558924 +1  119.6912191 +1  140.8821932 +1     9     7     1
  H     1.08718942 +1  119.4732565 +1   -0.3020377 +1     9     7     1