CCCBDB listing of experimental data page 2

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INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)	DLFVBJFMPXGRIB-UHFFFAOYSA-N	CC(N)=O	Acetamide
InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2	DLFVBJFMPXGRIB-ZZOWFUDINA-N	CC(N)=O	Acetamide

Property	Value	units	Reference	Comment
Hfg(298.15K)	-238.50	kJ mol^-1	TRC
Hfg(0K)	-221.00	kJ mol^-1	TRC
Entropy (298.15K)	283.83	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	14.43	kJ mol^-1	TRC
Barrier to Internal Rotation	0.3	kJ mol^-1	2002Yam/Hag:144	V3=24.3906 cm^-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	3550		1998Samdal:165					NH stretch
2	A	3450		1998Samdal:165					NH stretch
3	A	2967		1998Samdal:165					CH stretch
4	A	2900		1998Samdal:165					CH stretch
5	A	2860		1998Samdal:165					CH stretch
6	A	1733		1998Samdal:165
7	A	1600		1998Samdal:165
8	A	1433		1998Samdal:165
9	A	1433		1998Samdal:165
10	A	1385		1998Samdal:165
11	A	1319		1998Samdal:165
12	A	1134		1998Samdal:165
13	A	1040		1998Samdal:165
14	A	965		1998Samdal:165
15	A	858		1998Samdal:165
16	A	625		1998Samdal:165
17	A	548		1998Samdal:165
18	A	507		1998Samdal:165
19	A	427		1998Samdal:165
20	A	259		1998Samdal:165
21	A

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.519		1	2			1973Kit/Kuc:3048
rCN	1.380		2	3			1973Kit/Kuc:3048
rCO	1.220		2	4			1973Kit/Kuc:3048
rCH	1.124		1	5			1973Kit/Kuc:3048
rNH	1.022		3	8			1973Kit/Kuc:3048
aNCO	122		3	2	4		1973Kit/Kuc:3048
aHCC	109.8		2	1	5		1973Kit/Kuc:3048
aCCN	115.1		1	2	3		1973Kit/Kuc:3048
aCCO	122.9		1	2	4		1973Kit/Kuc:3048	derived from aCCN and aNC=O

Atom	x (Å)	y (Å)	z (Å)
C1	-1.3674	-0.3302	0.0013
C2	0.0720	0.1552	-0.0019
N3	1.0259	-0.8416	-0.0326
O4	0.3726	1.3376	0.0057
H5	-2.0656	0.5484	-0.0612
H6	-1.5426	-1.0080	-0.8780
H7	-1.5719	-0.9088	0.9430
H8	2.0050	-0.5675	0.0710
H9	0.7853	-1.8244	0.1113

	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	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5190	2.4475	2.4102	1.1240	1.1240	1.1240	3.3814	2.6227
C2	1.5190		1.3800	1.2200	2.1743	2.1743	2.1743	2.0649	2.1073
N3	2.4475	1.3800		2.2753	3.3897	2.7091	2.7757	1.0220	1.0220
O4	2.4102	1.2200	2.2753		2.5636	3.1545	3.1154	2.5096	3.1905
H5	1.1240	2.1743	3.3897	2.5636		1.8339	1.8372	4.2228	3.7132
H6	1.1240	2.1743	2.7091	3.1545	1.8339		1.8239	3.6986	2.6579
H7	1.1240	2.1743	2.7757	3.1154	1.8372	1.8239		3.6974	2.6621
H8	3.3814	2.0649	1.0220	2.5096	4.2228	3.6986	3.6974		1.7519
H9	2.6227	2.1073	1.0220	3.1905	3.7132	2.6579	2.6621	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	115.100	C1	C2	O4	122.900
C2	C1	H5	109.800	C2	C1	H6	109.800
C2	C1	H7	109.800	C2	N3	H8	117.789
C2	N3	H9	121.925	N3	C2	O4	121.994
H5	C1	H6	109.334	H5	C1	H7	109.627
H6	C1	H7	108.458	H8	N3	H9	117.978

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^'	C₁	True				3.760	NSRDS-NBS10	DR	C₁	3	5

squib	reference	DOI
1973Kit/Kuc:3048	Kitano, M., Kuchitsu, K., Molecular Structure of Acetamide as Studied by Gas Electron Diffraction, Bulletin of the Chem. Soc. Of Japan, Vol. 46, pgs. 3048-3051	10.1246/bcsj.46.3048
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
1998Samdal:165	Samdal. Acetamide, a challenge to theory and experiment? On the molecular structure, conformation, potential to internal rotation of the methyl group and force fields of free acetamide as studied by quantum chemical calculations. J. Mol. Struct. Vol. 440. pgs. 165-174.	10.1016/S0022-2860(97)00264-0
2001Sue/Gol:188	RD Suenram, GY Golubiantikov, II Leonov, JT Hougen, J Ortigoso, I Kleiner, GT Fraser "Reinvestigation of the Microwave Spectrum of Acetamide" J. Mol. Spect. 208, 188-193, 2001	10.1006/jmsp.2001.8377
2002Yam/Hag:144	A Yamaguchi, S Hagiwara, H Odashima, K Takagi, S Tsunekawa "The Microwave Spectrum of Acetamide (CH3CONH2) in the Frequecny Range from 12 to 200 GHz" J. Mol. Spec. 215, 144-154, 2002	10.1006/jmsp.2002.8612
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
C-C	1
C-N	1
C=O	1
H-C	3
H-N	2

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Experimental data for CH3CONH2 (Acetamide)

Experimental data for CH₃CONH₂ (Acetamide)