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

nitromethane   1212 Nitromethane

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    #  Species Formula
  1202 9,10-AnthroquinoneC14H8O2
  1203 9,10-PhenanthroquinoneC14H8O2
  1204 Nitrogen dioxide, cationNO2
  1205 Nitrogen dioxideNO2
  1206 Nitrogen dioxide (Geo)NO2
  1207 Nitrous acid (cis) (Geo)HNO2
  1208 Nitrous acid (trans) (Geo)HNO2
  1209 Nitrous acid, cisHNO2
  1210 Nitrous acid, transHNO2
  1211 Methyl nitriteCH3NO2
  1212 Nitromethane CH3NO2
  1213 Ethyl nitriteC2H5NO2
  1214 GlycineC2H5NO2
  1215 Methyl carbamateC2H5NO2
  1216 NitroethaneC2H5NO2
  1217 AlanineC3H7NO2
  1218 beta-AlanineC3H7NO2
  1219 IsopropylnitriteC3H7NO2
  1220 N-MethylglycineC3H7NO2
  1221 Propyl nitriteC3H7NO2
  1222 UrethaneC3H7NO2


ΔHf: -17.9 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 11.3 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
Nitromethane
 HR=C&P1970 H=-17.9 I=11.3 IR=LLNBS82 S=67.61 CP=13.26
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.47807518 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.21680308 +1  117.6808537 +1    0.0000000 +0     2     1     0
  O     1.21644277 +1  117.7539565 +1  179.8041195 +1     2     1     3
  H     1.10421789 +1  110.9366661 +1  167.5684877 +1     1     2     3
  H     1.10433057 +1  110.5088130 +1   46.3969218 +1     1     2     3
  H     1.10499599 +1  109.9434937 +1  -72.4143427 +1     1     2     3