Accuracy

3-bromo-3-methyldiazirine   4126 3-Bromo-3-methyldiazirine

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

    

    #  Species Formula
  4116 3-BromopropeneC3H5Br
  4117 1-BromopropaneC3H7Br
  4118 2-BromopropaneC3H7Br
  4119 BromobenzeneC6H5Br
  4120 1-BromonaphthaleneC10H7Br
  4121 2-BromonaphthaleneC10H7Br
  4122 1-Bromo-dodecaneC12H25Br
  4123 1-Bromo-hexadecaneC16H33Br
  4124 Cyanogen bromide (Geo)CNBr
  4125 Cyanogen bromideCNBr
  4126 3-Bromo-3-methyldiazirine C2H3N2Br
  4127 Li(I)N3Br (JEPROL) (Geo)H15LiC15N3Br
  4128 Li(I)N3Br (JEPROL)H15LiC15N3Br
  4129 Li(I)N3Br (GAJYEV) (Geo)H27LiC21N3Br
  4130 Li(I)N3Br (GAJYEV)H27LiC21N3Br
  4131 (MeCN)7.Br(-)C14H21N7Br
  4132 Bromine oxideOBr
  4133 Hypobromous acidHOBr
  4134 Bromoketene (Geo)HC2OBr
  4135 Acetyl bromideC2H3OBr
  4136 Acetyl bromide (Geo)C2H3OBr


ΔHf: 69.6 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
3-Bromo-3-methyldiazirine
 H=69.6 HR=NIST
  N     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.24398321 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.49250245 +1   65.3453244 +1    0.0000000 +0     1     2     0
  C     1.48517773 +1  122.7066349 +1 -107.1689971 +1     3     1     2
 Br     1.90982900 +1  114.5460923 +1  102.2313334 +1     3     1     2
  H     1.10415826 +1  111.9384750 +1  152.0422117 +1     4     3     1
  H     1.10334121 +1  112.4003277 +1   32.3077248 +1     4     3     1
  H     1.10414934 +1  111.8391356 +1  -87.5243818 +1     4     3     1