CCCBDB listing of experimental data page 2

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INChI	INChIKey	SMILES	IUPAC name
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)	XSQUKJJJFZCRTK-UHFFFAOYSA-N	NC(N)=O	Urea
InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2	XSQUKJJJFZCRTK-UBUOBULFNA-N	NC(N)=O	Urea

Property	Value	units	Reference
Hfg(298.15K)	-237.10	kJ mol^-1	TRC
Hfg(0K)	-220.70	kJ mol^-1	TRC
Entropy (298.15K)	277.90	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	14.59	kJ mol^-1	TRC
Heat Capacity (298.15K)	71.52	J K^-1 mol^-1	webbook

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	A₁	3545		1993Vij/Sat:245					NH stretch
2	A₁	3440		1993Vij/Sat:245					NH stretch
3	A₁	1740		1993Vij/Sat:245
4	A₁	1590		1993Vij/Sat:245
5	A₁	1145		1993Vij/Sat:245
6	A₁	940		1993Vij/Sat:245
7	A₁	479		1993Vij/Sat:245				renumbered for comparisons
8	A₂	555		1993Vij/Sat:245				renumbered for comparisons
9	A₂	233		1993Vij/Sat:245
10	B₁	785		1993Vij/Sat:245				renumbered for comparisons
11	B₁	580		1993Vij/Sat:245				renumbered for comparisons
12	B₁	500		1993Vij/Sat:245				renumbered for comparisons
13	B₂	3535		1993Vij/Sat:245				renumbered for comparisons	NH stretch
14	B₂	3440		1993Vij/Sat:245				renumbered for comparisons	NH stretch
15	B₂	1590		1993Vij/Sat:245				renumbered for comparisons
16	B₂	1393		1993Vij/Sat:245				renumbered for comparisons
17	B₂	1004		1993Vij/Sat:245				renumbered for comparisons
18	B₂	543		1993Vij/Sat:245				renumbered for comparisons

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.221		1	2			1997God/Bro:405
rCN	1.378		1	3			1997God/Bro:405
rNH	0.998		4	8			1997God/Bro:405	pointing away from O
rNH	1.021		4	7			1997God/Bro:405
aNCN	114.71		3	1	4		1997God/Bro:405
aNCO	122.64		2	1	3		1997God/Bro:405
aHNC	119.21		1	3	6		1997God/Bro:405	pointing away from O
aHNC	112.78		1	3	5		1997God/Bro:405
aHNH	118.61		5	3	6		1997God/Bro:405
dNCNO	180		3	1	4	2	1997God/Bro:405
dHNCO	156.9		2	1	3	6	1997God/Bro:405	H pointing away from O
dHNCO	10.8		2	1	3	5	1997God/Bro:405

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.1360
O2	0.0000	0.0000	1.3571
N3	-0.1024	1.1558	-0.6072
N4	0.1024	-1.1558	-0.6072
H5	0.0000	1.9999	-0.0416
H6	0.2399	1.1640	-1.5444
H7	0.0000	-1.9999	-0.0416
H8	-0.2399	-1.1640	-1.5444

	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	N4	H5	H6	H7	H8
C1		1.2211	1.3779	1.3779	2.0078	2.0582	2.0078	2.0582
O2	1.2211		2.2814	2.2814	2.4405	3.1355	2.4405	3.1355
N3	1.3779	2.2814		2.3206	1.0212	0.9978	3.2076	2.5057
N4	1.3779	2.2814	2.3206		3.2076	2.5057	1.0212	0.9978
H5	2.0078	2.4405	1.0212	3.2076		1.7363	3.9998	3.5108
H6	2.0582	3.1355	0.9978	2.5057	1.7363		3.5108	2.3769
H7	2.0078	2.4405	3.2076	1.0212	3.9998	3.5108		1.7363
H8	2.0582	3.1355	2.5057	0.9978	3.5108	2.3769	1.7363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.780	C1	N3	H6	119.210
C1	N4	H7	112.780	C1	N4	H8	119.210
O2	C1	N3	122.640	O2	C1	N4	122.640
N3	C1	N4	114.720	H5	N3	H6	118.620
H7	N4	H8	118.620

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	C₂	False				3.830	1975Bro/God:445		C₂	1	3
1	2	¹A^'	C_s	False							C_s	2	3
1	3	¹A₁	C_2v	True							C_2v	1	2

squib	reference	DOI
1975Bro/God:445	RD Brown, PD Godfrey, J Storey "The Microwave Spectrum of Urea" J. Molec. Spect. 58, 445-450 (1975)	10.1016/0022-2852(75)90224-6
1993Vij/Sat:245	Vijay and Sathyanarayana. Ab initio study of the force field, geometry and vibrational assignment of urea. J. Mol. Struct. Vol. 295. pgs. 245-258.	10.1016/0022-2860(93)85024-O
1997God/Bro:405	Godfrey, P., Brown, R., Hunter, A., The Shape of Urea, J. of Mol. Struct., V413-414,(1997), pgs. 405-414	10.1016/S0022-2860(97)00176-2
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=O	1
C-N	2
H-N	4

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Experimental data for NH2CONH2 (Urea)

Experimental data for NH₂CONH₂ (Urea)