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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	-224.273607
Energy at 298.15K	-224.279526
HF Energy	-223.888243
Nuclear repulsion energy	122.849087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3856	3606	52.83
2	A	3725	3483	11.44
3	A	1804	1687	421.05
4	A	1744	1631	55.19
5	A	1207	1129	5.96
6	A	1005	940	7.81
7	A	510	477	1.13
8	A	494	462	8.33
9	A	177	166	34.22
10	B	3853	3604	33.71
11	B	3716	3475	73.00
12	B	1741	1628	225.42
13	B	1521	1422	312.70
14	B	1084	1014	13.59
15	B	771	721	157.94
16	B	583	545	145.07
17	B	579	542	82.72
18	B	457	427	585.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.133
O2	0.000	0.000	1.381
N3	0.000	1.164	-0.605
N4	0.000	-1.164	-0.605
H5	0.015	2.028	-0.096
H6	0.178	1.187	-1.591
H7	-0.015	-2.028	-0.096
H8	-0.178	-1.187	-1.591

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2481	1.3787	1.3787	2.0409	2.1012	2.0409	2.1012
O2	1.2481		2.3026	2.3026	2.5091	3.2058	2.5091	3.2058
N3	1.3787	2.3026		2.3286	1.0026	1.0022	3.2326	2.5560
N4	1.3787	2.3026	2.3286		3.2326	2.5560	1.0026	1.0022
H5	2.0409	2.5091	1.0026	3.2326		1.7231	4.0559	3.5510
H6	2.1012	3.2058	1.0022	2.5560	1.7231		3.5510	2.4008
H7	2.0409	2.5091	3.2326	1.0026	4.0559	3.5510		1.7231
H8	2.1012	3.2058	2.5560	1.0022	3.5510	2.4008	1.7231

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CID/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	117.089	C1	N3	H6	123.109
C1	N4	H7	117.089	C1	N4	H8	123.109
O2	C1	N3	122.385	O2	C1	N4	122.385
N3	C1	N4	115.231	H5	N3	H6	118.518
H7	N4	H8	118.518

	hartrees
Energy at 0K	-224.273573
Energy at 298.15K
HF Energy	-223.888654
Nuclear repulsion energy	122.864091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3861	3611	54.48
2	A'	3729	3488	12.35
3	A'	1801	1684	423.04
4	A'	1743	1630	64.07
5	A'	1204	1126	5.88
6	A'	1007	942	7.81
7	A'	767	717	133.22
8	A'	581	543	143.98
9	A'	499	466	2.81
10	A'	436	408	718.18
11	A"	3858	3608	34.84
12	A"	3720	3479	74.69
13	A"	1739	1626	229.65
14	A"	1522	1424	317.19
15	A"	1074	1004	11.42
16	A"	580	542	16.92
17	A"	485	453	0.00
18	A"	128i	120i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
O2	0.000	1.381	0.000
N3	0.000	-0.603	1.165
N4	0.000	-0.603	-1.165
H5	-0.001	-0.097	2.030
H6	0.001	-1.604	1.192
H7	-0.001	-0.097	-2.030
H8	0.001	-1.604	-1.192

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2490	1.3774	1.3774	2.0424	2.1063	2.0424	2.1063
O2	1.2490		2.3010	2.3010	2.5107	3.2149	2.5107	3.2149
N3	1.3774	2.3010		2.3292	1.0022	1.0018	3.2340	2.5602
N4	1.3774	2.3010	2.3292		3.2340	2.5602	1.0022	1.0018
H5	2.0424	2.5107	1.0022	3.2340		1.7250	4.0590	3.5565
H6	2.1063	3.2149	1.0018	2.5602	1.7250		3.5565	2.3831
H7	2.0424	2.5107	3.2340	1.0022	4.0590	3.5565		1.7250
H8	2.1063	3.2149	2.5602	1.0018	3.5565	2.3831	1.7250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.380	C1	N3	H6	123.815
C1	N4	H7	117.380	C1	N4	H8	123.815
O2	C1	N3	122.273	O2	C1	N4	122.273
N3	C1	N4	115.454	H5	N3	H6	118.805
H7	N4	H8	118.805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3861	3611	54.47
2	A₁	3729	3488	12.32
3	A₁	1801	1684	426.80
4	A₁	1744	1631	60.49
5	A₁	1204	1126	5.79
6	A₁	1007	942	7.88
7	A₁	499	466	2.81
8	A₂	484	453	0.00
9	A₂	130i	121i	0.00
10	B₁	767	717	133.01
11	B₁	581	543	142.11
12	B₁	435	407	720.42
13	B₂	3858	3608	34.90
14	B₂	3720	3479	74.63
15	B₂	1739	1626	229.15
16	B₂	1522	1423	317.37
17	B₂	1074	1004	11.52
18	B₂	580	542	16.93

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2487	1.3776	1.3776	2.0426	2.1063	2.0426	2.1063
O2	1.2487		2.3009	2.3009	2.5108	3.2146	2.5108	3.2146
N3	1.3776	2.3009		2.3296	1.0022	1.0018	3.2344	2.5601
N4	1.3776	2.3009	2.3296		3.2344	2.5601	1.0022	1.0018
H5	2.0426	2.5108	1.0022	3.2344		1.7251	4.0594	3.5564
H6	2.1063	3.2146	1.0018	2.5601	1.7251		3.5564	2.3826
H7	2.0426	2.5108	3.2344	1.0022	4.0594	3.5564		1.7251
H8	2.1063	3.2146	2.5601	1.0018	3.5564	2.3826	1.7251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.385	C1	N3	H6	123.789
C1	N4	H7	117.385	C1	N4	H8	123.789
O2	C1	N3	122.273	O2	C1	N4	122.273
N3	C1	N4	115.454	H5	N3	H6	118.827
H7	N4	H8	118.827

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CID/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)