CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-122.00	1.00	kJ mol^-1	webbook
Hfg(0K)		1.00	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

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'	3008		1985Boc/Kra:69
2	A'	2941		1985Boc/Kra:69
3	A'	1678		1985Boc/Kra:69
4	A'	1468		1985Boc/Kra:69
5	A'	1430		1985Boc/Kra:69
6	A'	1287		1985Boc/Kra:69
7	A'	1176		1985Boc/Kra:69
8	A'	1017		1985Boc/Kra:69
9	A'	854		1985Boc/Kra:69
10	A'	657		1985Boc/Kra:69
11	A'	578		1985Boc/Kra:69
12	A'	340		1985Boc/Kra:69
13	A"	3008		1985Boc/Kra:69
14	A"	1455		1985Boc/Kra:69
15	A"	1136		1985Boc/Kra:69
16	A"	758		1985Boc/Kra:69
17	A"
18	A"

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.095		5	8			1976Hellwege(II/7)	out of plane H
rCH	1.088		5	6			1976Hellwege(II/7)	in plane H
rCO	1.437		4	5			1976Hellwege(II/7)
rNO	1.402		1	4			1976Hellwege(II/7)	from O with C
rNO	1.205		1	2			1976Hellwege(II/7)
rNO	1.208		1	3			1976Hellwege(II/7)
aHCO	110.4		4	5	8		1976Hellwege(II/7)	to out of plane H
aHCO	103.4		4	5	6		1976Hellwege(II/7)	to in plane H
aCON	112.72		1	4	5		1976Hellwege(II/7)
aONO	118.1	0.3	2	1	4		1976Hellwege(II/7)
aONO	112.38	0.3	3	1	4		1976Hellwege(II/7)
aONO	129.52	0.3	2	1	3		1976Hellwege(II/7)

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

Atom 1	Atom 2
N1	O2
N1	O3
N1	O4
O4	C5
C5	H6
C5	H7
C5	H8

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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^'	C_s	True				3.081	1974Hel/Hel(II/6)	μ_a=3.072± 0.012, μ_b=0.235± 0.015, μ = 3.081± 0.013	C_s	2	3

squib	reference	DOI
1961Dix/Wil:191	Dixon, W.; Wilson, E. "Microwave Spectrum of Methyl Nitrate." Journal of Chemical Physics. 35, 191-198 (1961)	10.1063/1.1731890
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
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.
1985Boc/Kra:69	Bock, Krasnoshchiokov, Khristenko, Panchenko, and Pentin. Ab Initio Analysis of Structure and Vibrational Spectrum of Methyl Nitrate. Chem. Phys. Vol. 106. pgs. 69-73.	10.1016/0301-0104(86)87039-2
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH3NO3 (Methyl nitrate)

Experimental data for CH₃NO₃ (Methyl nitrate)