CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-71.50	0.40	kJ mol^-1	2014Ver/Eme:163-170
Hfg(0K)		0.40	kJ mol^-1	2014Ver/Eme:163-170
Entropy (298.15K)	275.20		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	12.90		kJ mol^-1	TRC

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A'	3045		1993Gor/Cav:4262
2	A'	2974		1993Gor/Cav:4262
3	A'	1397		1993Gor/Cav:4262
4	A'	1434		1993Gor/Cav:4262
5	A'	1380		1993Gor/Cav:4262
6	A'	1131		1993Gor/Cav:4262
7	A'	918		1993Gor/Cav:4262
8	A'	657		1993Gor/Cav:4262
9	A'	603		1993Gor/Cav:4262
10	A"	3080		1993Gor/Cav:4262
11	A"	1583		1993Gor/Cav:4262
12	A"	1410		1993Gor/Cav:4262
13	A"	1096		1993Gor/Cav:4262
14	A"	475		1993Gor/Cav:4262
15	A"							internal rotation, almost free rotor

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.088		1	3			1976Hellwege(II/7)	!assumed
rCN	1.489		1	2			1976Hellwege(II/7)
rNO	1.224		2	6			1976Hellwege(II/7)
aHCN	107.2		2	1	3		1976Hellwege(II/7)
aONO	125.3		6	2	7		1976Hellwege(II/7)

Atom	x (Å)	y (Å)	z (Å)
C1	1.4008	0.0000	0.0000
N2	-0.0878	0.0000	0.0000
H3	1.7215	-1.0392	0.0000
H4	1.7215	0.5196	0.9000
H5	1.7215	0.5196	-0.9000
O6	-0.6498	1.0874	0.0000
O7	-0.6498	-1.0874	0.0000

	C1	N2	H3	H4	H5	O6	O7
C1		1.4886	1.0876	1.0876	1.0876	2.3211	2.3211
N2	1.4886		2.0865	2.0865	2.0865	1.2240	1.2240
H3	1.0876	2.0865		1.8000	1.8000	3.1852	2.3718
H4	1.0876	2.0865	1.8000		1.8000	2.5991	3.0026
H5	1.0876	2.0865	1.8000	1.8000		2.5991	3.0026
O6	2.3211	1.2240	3.1852	2.5991	2.5991		2.1748
O7	2.3211	1.2240	2.3718	3.0026	3.0026	2.1748

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.331	C1	N2	O7	117.331
N2	C1	H3	107.150	N2	C1	H4	107.150
N2	C1	H5	107.150	H3	C1	H4	111.689
H3	C1	H5	111.689	H4	C1	H5	111.691
O6	N2	O7	125.338

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	CS Os out of place	True				3.460	NSRDS-NBS10	MW	C_s	2	3
1	2	¹A^'	CS Os in plane	False							C_s	2	3

squib	reference	DOI
1975Roh:301	F Rohart "Microwave Spectrum of Nitromethane Internal Rotation Hamiltonian in the Low Barrier Case" J. Mol. Spect. 57, 301-311 (1975)	10.1016/0022-2852(75)90033-8
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
1993Gor/Cav:4262	D Gorse, D Cavagnat, M Pesquer, C Lapouge "THEORETICAL AND SPECTROSCOPIC STUDY OF ASYMMETRIC METHYL ROTOR DYNAMICS IN GASEOUS PARTIALLY DEUTERATED NITROMETHANES" J. Phys. Chem. 97(17) 4262-4269, 1993	10.1021/j100119a005
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
2014Ver/Eme:163-170	SP Verekin, VN Emel'yanenko, V Diky, OV Dorofeeva "Enthalpies of formation of nitromethane and nitrobenzene: New experiments vs. quantum chemical calculations" J. Chem. Thermodynamics 73 (2014) 163–170	10.1016/j.jct.2013.12.013
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	3
C-N	1
N=O	2

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Experimental data for CH3NO2 (Methane, nitro-)

Experimental data for CH₃NO₂ (Methane, nitro-)