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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	-224.648258
Energy at 298.15K	-224.654537
HF Energy	-223.980831
Nuclear repulsion energy	122.957634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3662	3524
2	A	3552	3417
3	A	1855	1785
4	A	1673	1609
5	A	1216	1170
6	A	960	923
7	A	699	672
8	A	473	455
9	A	406	391
10	B	3662	3524
11	B	3549	3415
12	B	1681	1617
13	B	1450	1395
14	B	1096	1055
15	B	804	773
16	B	608	585
17	B	561	540
18	B	448	431

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.371
N3	0.000	1.164	-0.624
N4	0.000	-1.164	-0.624
H5	0.234	1.979	-0.064
H6	0.534	1.113	-1.488
H7	-0.234	-1.979	-0.064
H8	-0.534	-1.113	-1.488

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2247	1.3960	1.3960	2.0034	2.0480	2.0034	2.0480
O2	1.2247		2.3100	2.3100	2.4553	3.1139	2.4553	3.1139
N3	1.3960	2.3100		2.3283	1.0158	1.0163	3.2008	2.4935
N4	1.3960	2.3100	2.3283		3.2008	2.4935	1.0158	1.0163
H5	2.0034	2.4553	1.0158	3.2008		1.6927	3.9846	3.4895
H6	2.0480	3.1139	1.0163	2.4935	1.6927		3.4895	2.4695
H7	2.0034	2.4553	3.2008	1.0158	3.9846	3.4895		1.6927
H8	2.0480	3.1139	2.4935	1.0163	3.4895	2.4695	1.6927

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCSD(T)/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	111.354	C1	N3	H6	115.295
C1	N4	H7	111.354	C1	N4	H8	115.295
O2	C1	N3	123.500	O2	C1	N4	123.500
N3	C1	N4	113.001	H5	N3	H6	112.811
H7	N4	H8	112.811

	hartrees
Energy at 0K	-224.645287
Energy at 298.15K	-224.651228
HF Energy	-223.978539
Nuclear repulsion energy	123.002569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3690	3550
2	A'	3576	3441
3	A'	1845	1776
4	A'	1685	1621
5	A'	1213	1167
6	A'	967	931
7	A'	768	739
8	A'	572	550
9	A'	514	495
10	A'	458	440
11	A"	3687	3548
12	A"	3568	3433
13	A"	1670	1606
14	A"	1455	1399
15	A"	1056	1016
16	A"	573	551
17	A"	495	476
18	A"	217	209

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.141	0.000
O2	0.047	1.366	0.000
N3	0.047	-0.612	1.169
N4	0.047	-0.612	-1.169
H5	-0.187	-0.065	1.990
H6	-0.353	-1.543	1.162
H7	-0.187	-0.065	-1.990
H8	-0.353	-1.543	-1.162

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2262	1.3910	1.3910	2.0103	2.0776	2.0103	2.0776
O2	1.2262		2.2978	2.2978	2.4625	3.1586	2.4625	3.1586
N3	1.3910	2.2978		2.3384	1.0140	1.0142	3.2151	2.5421
N4	1.3910	2.2978	2.3384		3.2151	2.5421	1.0140	1.0142
H5	2.0103	2.4625	1.0140	3.2151		1.7032	3.9807	3.4858
H6	2.0776	3.1586	1.0142	2.5421	1.7032		3.4858	2.3237
H7	2.0103	2.4625	3.2151	1.0140	3.9807	3.4858		1.7032
H8	2.0776	3.1586	2.5421	1.0142	3.4858	2.3237	1.7032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.467	C1	N3	H6	118.651
C1	N4	H7	112.467	C1	N4	H8	118.651
O2	C1	N3	122.668	O2	C1	N4	122.668
N3	C1	N4	114.391	H5	N3	H6	114.228
H7	N4	H8	114.228

	hartrees
Energy at 0K	-224.643155
Energy at 298.15K
HF Energy	-223.979023
Nuclear repulsion energy	123.289791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3762	3619
2	A₁	3634	3496
3	A₁	1837	1767
4	A₁	1656	1593
5	A₁	1162	1118
6	A₁	986	949
7	A₁	480	462
8	A₂	367	353
9	A₂	513i	494i
10	B₁	752	724
11	B₁	574	552
12	B₁	417i	401i
13	B₂	3759	3617
14	B₂	3626	3488
15	B₂	1654	1592
16	B₂	1463	1407
17	B₂	1008	970
18	B₂	558	537

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.372
N3	1.159	-0.602
N4	-1.159	-0.602
H5	2.030	-0.092
H6	1.183	-1.611
H7	-2.030	-0.092
H8	-1.183	-1.611

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2287	1.3777	1.3777	2.0437	2.1154	2.0437	2.1154
O2	1.2287		2.2885	2.2885	2.5026	3.2084	2.5026	3.2084
N3	1.3777	2.2885		2.3184	1.0093	1.0093	3.2299	2.5506
N4	1.3777	2.2885	2.3184		3.2299	2.5506	1.0093	1.0093
H5	2.0437	2.5026	1.0093	3.2299		1.7390	4.0604	3.5544
H6	2.1154	3.2084	1.0093	2.5506	1.7390		3.5544	2.3667
H7	2.0437	2.5026	3.2299	1.0093	4.0604	3.5544		1.7390
H8	2.1154	3.2084	2.5506	1.0093	3.5544	2.3667	1.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.942	C1	N3	H6	124.085
C1	N4	H7	116.942	C1	N4	H8	124.085
O2	C1	N3	122.712	O2	C1	N4	122.712
N3	C1	N4	114.576	H5	N3	H6	118.974
H7	N4	H8	118.974

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCSD(T)/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)