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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	CS	¹A^'
1	3	no	C2V	¹A₁

	hartrees
Energy at 0K	-224.661622
Energy at 298.15K	-224.667926
HF Energy	-223.998406
Nuclear repulsion energy	123.650833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3554	32.81
2	A	3672	3443	3.54
3	A	1906	1787	387.93
4	A	1687	1582	0.04
5	A	1226	1150	3.49
6	A	981	920	7.01
7	A	663	621	129.28
8	A	481	451	2.43
9	A	409	384	81.88
10	B	3791	3554	23.59
11	B	3669	3440	46.67
12	B	1697	1591	197.35
13	B	1470	1378	192.78
14	B	1104	1035	20.26
15	B	810	759	164.97
16	B	603	565	253.25
17	B	571	535	73.28
18	B	455	427	42.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.363
N3	0.000	1.159	-0.619
N4	0.000	-1.159	-0.619
H5	0.223	1.973	-0.070
H6	0.505	1.111	-1.489
H7	-0.223	-1.973	-0.070
H8	-0.505	-1.111	-1.489

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2170	1.3891	1.3891	1.9971	2.0405	1.9971	2.0405
O2	1.2170		2.2965	2.2965	2.4487	3.1024	2.4487	3.1024
N3	1.3891	2.2965		2.3181	1.0068	1.0071	3.1875	2.4829
N4	1.3891	2.2965	2.3181		3.1875	2.4829	1.0068	1.0071
H5	1.9971	2.4487	1.0068	3.1875		1.6840	3.9708	3.4718
H6	2.0405	3.1024	1.0071	2.4829	1.6840		3.4718	2.4409
H7	1.9971	2.4487	3.1875	1.0068	3.9708	3.4718		1.6840
H8	2.0405	3.1024	2.4829	1.0071	3.4718	2.4409	1.6840

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.945	C1	N3	H6	115.852
C1	N4	H7	111.945	C1	N4	H8	115.852
O2	C1	N3	123.444	O2	C1	N4	123.444
N3	C1	N4	113.112	H5	N3	H6	113.486
H7	N4	H8	113.486

	hartrees
Energy at 0K	-224.659086
Energy at 298.15K	-224.664982
HF Energy	-223.996579
Nuclear repulsion energy	123.706512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3584	36.01
2	A'	3699	3468	11.88
3	A'	1893	1775	419.82
4	A'	1702	1595	19.04
5	A'	1222	1146	4.65
6	A'	990	928	11.64
7	A'	783	734	65.93
8	A'	558	523	101.26
9	A'	505	473	113.95
10	A'	450	422	248.31
11	A"	3820	3582	27.74
12	A"	3691	3461	45.75
13	A"	1690	1584	209.19
14	A"	1475	1383	197.45
15	A"	1065	998	17.83
16	A"	584	548	35.90
17	A"	464	435	112.83
18	A"	195	183	32.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.141	0.000
O2	0.042	1.360	0.000
N3	0.042	-0.607	1.163
N4	0.042	-0.607	-1.163
H5	-0.173	-0.072	1.986
H6	-0.318	-1.545	1.157
H7	-0.173	-0.072	-1.986
H8	-0.318	-1.545	-1.157

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2189	1.3834	1.3834	2.0057	2.0705	2.0057	2.0705
O2	1.2189		2.2849	2.2849	2.4577	3.1470	2.4577	3.1470
N3	1.3834	2.2849		2.3262	1.0049	1.0045	3.2016	2.5279
N4	1.3834	2.2849	2.3262		3.2016	2.5279	1.0049	1.0045
H5	2.0057	2.4577	1.0049	3.2016		1.6966	3.9722	3.4738
H6	2.0705	3.1470	1.0045	2.5279	1.6966		3.4738	2.3133
H7	2.0057	2.4577	3.2016	1.0049	3.9722	3.4738		1.6966
H8	2.0705	3.1470	2.5279	1.0045	3.4738	2.3133	1.6966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.284	C1	N3	H6	119.386
C1	N4	H7	113.284	C1	N4	H8	119.386
O2	C1	N3	122.683	O2	C1	N4	122.683
N3	C1	N4	114.436	H5	N3	H6	115.192
H7	N4	H8	115.192

	hartrees
Energy at 0K	-224.657739
Energy at 298.15K
HF Energy	-223.997096
Nuclear repulsion energy	123.941476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3883	3641	61.57
2	A₁	3746	3513	11.64
3	A₁	1883	1766	486.65
4	A₁	1686	1581	3.61
5	A₁	1183	1109	0.27
6	A₁	1005	943	10.60
7	A₁	488	458	2.34
8	A₂	382	358	0.00
9	A₂	472i	443i	0.00
10	B₁	774	726	14.43
11	B₁	577	541	13.15
12	B₁	367i	344i	589.94
13	B₂	3881	3639	38.61
14	B₂	3739	3505	81.38
15	B₂	1686	1581	305.31
16	B₂	1483	1391	214.36
17	B₂	1027	962	9.15
18	B₂	573	537	16.34

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.364
N3	1.155	-0.599
N4	-1.155	-0.599
H5	2.019	-0.093
H6	1.174	-1.599
H7	-2.019	-0.093
H8	-1.174	-1.599

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2211	1.3727	1.3727	2.0324	2.1011	2.0324	2.1011
O2	1.2211		2.2776	2.2776	2.4898	3.1876	2.4898	3.1876
N3	1.3727	2.2776		2.3095	1.0010	1.0004	3.2134	2.5347
N4	1.3727	2.2776	2.3095		3.2134	2.5347	1.0010	1.0004
H5	2.0324	2.4898	1.0010	3.2134		1.7265	4.0372	3.5302
H6	2.1011	3.1876	1.0004	2.5347	1.7265		3.5302	2.3486
H7	2.0324	2.4898	3.2134	1.0010	4.0372	3.5302		1.7265
H8	2.1011	3.1876	2.5347	1.0004	3.5302	2.3486	1.7265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.926	C1	N3	H6	123.846
C1	N4	H7	116.926	C1	N4	H8	123.846
O2	C1	N3	122.728	O2	C1	N4	122.728
N3	C1	N4	114.545	H5	N3	H6	119.228
H7	N4	H8	119.228

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)