Accuracy

nitromethane   1047 Nitromethane

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    #  Species Formula
  1037 Phenyl benzoateC13H10O2
  1038 9,10-AnthroquinoneC14H8O2
  1039 9,10-PhenanthroquinoneC14H8O2
  1040 Nitrogen dioxideNO2
  1041 Nitrogen dioxide (Geo)NO2
  1042 Nitrous acid (cis)(https://aip.scitation.org/doi/10.1063/1.1696387) (Geo)HNO2
  1043 Nitrous acid (trans) (https://aip.scitation.org/doi/10.1063/1.1696387) (Geo)HNO2
  1044 Nitrous acid, cisHNO2
  1045 Nitrous acid, transHNO2
  1046 Methyl nitriteCH3NO2
  1047 Nitromethane CH3NO2
  1048 Ethyl nitriteC2H5NO2
  1049 GlycineC2H5NO2
  1050 Methyl carbamateC2H5NO2
  1051 NitroethaneC2H5NO2
  1052 AlanineC3H7NO2
  1053 beta-AlanineC3H7NO2
  1054 IsopropylnitriteC3H7NO2
  1055 N-MethylglycineC3H7NO2
  1056 Propyl nitriteC3H7NO2
  1057 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.
  

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