CCCBDB listing of experimental data page 2

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INChI	INChIKey	SMILES	IUPAC name
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)	ZHNUHDYFZUAESO-UHFFFAOYSA-N	NC=O	formamide
InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2	ZHNUHDYFZUAESO-RZDQGJFANA-N	NC=O	formamide

Property	Value	units	Reference
Hfg(298.15K)	-186.00	kJ mol^-1	webbook
Hfg(0K)		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'	3564		1983Sug/Ham:1045
2	A'	3439
3	A'	2854
4	A'	1754
5	A'	1577
6	A'	1390
7	A'	1258
8	A'	1046
9	A'	581
10	A"	1021
11	A"	603
12	A"	289

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.350		1	3			1974Hir/Sug:251
rNH	1.001		3	6			1974Hir/Sug:251	cis
rNH	1.001		3	5			1974Hir/Sug:251	trans
rCO	1.210		1	2			1974Hir/Sug:251
rCH	1.090		1	4			1974Hir/Sug:251
aHNH	121.6		5	3	6		1974Hir/Sug:251
aHNC	118.5		1	3	6		1974Hir/Sug:251	cis H
aHNC	120		1	3	5		1974Hir/Sug:251	trans
aNCO	124.7		2	1	3		1974Hir/Sug:251
aHCN	112.7		3	1	4		1974Hir/Sug:251
aHCO	122.5		2	1	4		1974Hir/Sug:251

Atom	x (Å)	y (Å)
C1	0.0000	0.4165
O2	1.1942	0.2217
N3	-0.9373	-0.5551
H4	-0.4299	1.4182
H5	-0.6608	-1.5171
H6	-1.9020	-0.2881

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	C1	O2	N3	H4	H5	H6
C1		1.2100	1.3500	1.0900	2.0435	2.0283
O2	1.2100		2.2686	2.0173	2.5425	3.1379
N3	1.3500	2.2686		2.0374	1.0010	1.0010
H4	1.0900	2.0173	2.0374		2.9444	2.2535
H5	2.0435	2.5425	1.0010	2.9444		1.7467
H6	2.0283	3.1379	1.0010	2.2535	1.7467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	120.000	C1	N3	H6	118.500
O2	C1	N3	124.700	O2	C1	H4	122.500
N3	C1	H4	112.800	H5	N3	H6	121.500

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^'	Planar	True				3.730	NSRDS-NBS10	MW	C_s	2	3
1	2	¹A	Non-Planar	False							C₁	3	5

squib	reference	DOI
1971Fly/Ben:225	WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250	10.1080/00268977100100221
1974Hir/Sug:251	E Hirota, R Sugisaki "Molecular Structure and Internal Motion of Formamide from Microwave Spectrum" J. Mol. Spec. 49, 251, 1974	10.1016/0022-2852(74)90274-4
1983Sug/Ham:1045	Y Sugawara, Y Hamada, M Tsuboi, " Vibration-Rotation Spectra of Formamides" Bull. Chem. Soc. Jpn. 56, 1045, 1983	10.1246/bcsj.56.1045
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
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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

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Experimental data for CHONH2 (formamide)

Experimental data for CHONH₂ (formamide)