CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-65.44	0.84	kJ mol^-1	webbook
Hfg(0K)		0.84	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'	3037		1994Bod/Uli:6441
2	A'	2950		1994Bod/Uli:6441
3	A'	1613		1994Bod/Uli:6441
4	A'	1454		1994Bod/Uli:6441
5	A'	1408		1994Bod/Uli:6441
6	A'	1239		1994Bod/Uli:6441
7	A'	991		1994Bod/Uli:6441
8	A'	838		1994Bod/Uli:6441
9	A'	627		1994Bod/Uli:6441
10	A'	346		1994Bod/Uli:6441
11	A"	2991		1994Bod/Uli:6441
12	A"	1438		1994Bod/Uli:6441
13	A"	1143		1994Bod/Uli:6441
14	A"
15	A"	186		1994Bod/Uli:6441

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNO	1.182		6	7			1998Kuc	cis structure
rNO	1.398		2	6			1998Kuc	rs value, cis structure
rCO	1.437		1	2			1998Kuc	cis structure
rCH	1.102		1	4			1998Kuc	out of plane, assumed
rCH	1.090		1	3			1998Kuc	inb-plane CH, assumed
aONO	114.8		2	6	7		1998Kuc	cis structure
aCON	114.7		1	2	6		1998Kuc	cis structure
aHCO	101.8		2	1	3		1998Kuc	in plane H
aHCO	109.95		2	1	4		1998Kuc	out of plane H
aHCH	108.1		4	1	5		1998Kuc	out of plane Hs
aHCH	113.44		3	1	4		1998Kuc	fro symmetry, in plane to out of plane Hs

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

Atom 1	Atom 2
C1	O2
C1	H3
C1	H4
C1	H5
O2	N6
N6	O7

	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^'	CS cis	True				2.050	1974Hel/Hel(II/6)	± 0.03 cis	C_s	2	3
1	2	¹A^'	CS trans					2.360	1974Hel/Hel(II/6)	± 0.03 trans	C_s	2	3

squib	reference	DOI
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
1994Bod/Uli:6441	Bodenbinder, Ulic, and Willner. A Gas-Phase and Matrix Isolation Study of the Equiblibrium CH3ONO (Cis) <-> CH3ONO (Trans) by FTIR Spectroscopy. J. Phys. Chem. Vol. 98. # 26. pgs. 6441-6444.	10.1021/j100077a004
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH3ONO (Methyl nitrite)

Experimental data for CH₃ONO (Methyl nitrite)