Accuracy

nitromethane   1210 Nitromethane

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    #  Species Formula
  1200 9,10-AnthroquinoneC14H8O2
  1201 9,10-PhenanthroquinoneC14H8O2
  1202 Nitrogen dioxide, cationNO2
  1203 Nitrogen dioxideNO2
  1204 Nitrogen dioxide (Geo)NO2
  1205 Nitrous acid (cis) (Geo)HNO2
  1206 Nitrous acid (trans) (Geo)HNO2
  1207 Nitrous acid, cisHNO2
  1208 Nitrous acid, transHNO2
  1209 Methyl nitriteCH3NO2
  1210 Nitromethane CH3NO2
  1211 Ethyl nitriteC2H5NO2
  1212 GlycineC2H5NO2
  1213 Methyl carbamateC2H5NO2
  1214 NitroethaneC2H5NO2
  1215 AlanineC3H7NO2
  1216 beta-AlanineC3H7NO2
  1217 IsopropylnitriteC3H7NO2
  1218 N-MethylglycineC3H7NO2
  1219 Propyl nitriteC3H7NO2
  1220 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