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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	-224.706416
Energy at 298.15K	-224.712776
HF Energy	-224.039736
Nuclear repulsion energy	123.581436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3746	3560	31.72
2	A	3629	3448	3.05
3	A	1861	1768	361.20
4	A	1704	1619	0.84
5	A	1225	1164	3.35
6	A	965	917	7.26
7	A	704	669	138.37
8	A	483	459	4.15
9	A	414	394	76.56
10	B	3746	3560	22.38
11	B	3625	3445	44.36
12	B	1709	1624	202.64
13	B	1448	1376	201.57
14	B	1095	1041	26.61
15	B	823	782	176.15
16	B	617	586	316.09
17	B	573	545	27.26
18	B	473	450	25.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.150
O2	0.000	0.000	1.366
N3	0.000	1.157	-0.617
N4	0.000	-1.157	-0.617
H5	0.206	1.981	-0.078
H6	0.455	1.121	-1.515
H7	-0.206	-1.981	-0.078
H8	-0.455	-1.121	-1.515

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2155	1.3884	1.3884	2.0048	2.0579	2.0048	2.0579
O2	1.2155		2.2959	2.2959	2.4599	3.1241	2.4599	3.1241
N3	1.3884	2.2959		2.3139	1.0064	1.0069	3.1907	2.4899
N4	1.3884	2.2959	2.3139		3.1907	2.4899	1.0064	1.0069
H5	2.0048	2.4599	1.0064	3.1907		1.6932	3.9836	3.4817
H6	2.0579	3.1241	1.0069	2.4899	1.6932		3.4817	2.4193
H7	2.0048	2.4599	3.1907	1.0064	3.9836	3.4817		1.6932
H8	2.0579	3.1241	2.4899	1.0069	3.4817	2.4193	1.6932

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2/6-311G*

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	112.711	C1	N3	H6	117.555
C1	N4	H7	112.711	C1	N4	H8	117.555
O2	C1	N3	123.561	O2	C1	N4	123.561
N3	C1	N4	112.877	H5	N3	H6	114.498
H7	N4	H8	114.498

	hartrees
Energy at 0K	-224.703560
Energy at 298.15K	-224.709557
HF Energy	-224.037497
Nuclear repulsion energy	123.605303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3773	3585	32.01
2	A'	3651	3469	10.47
3	A'	1852	1760	392.97
4	A'	1713	1628	24.64
5	A'	1220	1159	4.23
6	A'	971	923	11.29
7	A'	791	751	64.09
8	A'	579	550	225.75
9	A'	522	496	133.75
10	A'	472	448	92.59
11	A"	3770	3582	25.75
12	A"	3643	3462	40.84
13	A"	1699	1614	196.19
14	A"	1453	1381	214.64
15	A"	1054	1002	25.65
16	A"	581	552	40.51
17	A"	490	465	141.00
18	A"	219	208	15.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.143	0.000
O2	0.043	1.361	0.000
N3	0.043	-0.607	1.161
N4	0.043	-0.607	-1.161
H5	-0.166	-0.072	1.986
H6	-0.300	-1.551	1.161
H7	-0.166	-0.072	-1.986
H8	-0.300	-1.551	-1.161

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2183	1.3832	1.3832	2.0047	2.0757	2.0047	2.0757
O2	1.2183		2.2848	2.2848	2.4580	3.1536	2.4580	3.1536
N3	1.3832	2.2848		2.3227	1.0050	1.0048	3.1995	2.5301
N4	1.3832	2.2848	2.3227		3.1995	2.5301	1.0050	1.0048
H5	2.0047	2.4580	1.0050	3.1995		1.6994	3.9724	3.4798
H6	2.0757	3.1536	1.0048	2.5301	1.6994		3.4798	2.3213
H7	2.0047	2.4580	3.1995	1.0050	3.9724	3.4798		1.6994
H8	2.0757	3.1536	2.5301	1.0048	3.4798	2.3213	1.6994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.209	C1	N3	H6	119.901
C1	N4	H7	113.209	C1	N4	H8	119.901
O2	C1	N3	122.740	O2	C1	N4	122.740
N3	C1	N4	114.201	H5	N3	H6	115.467
H7	N4	H8	115.467

	hartrees
Energy at 0K	-224.701661
Energy at 298.15K
HF Energy	-224.037488
Nuclear repulsion energy	123.807172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3829	3638	54.79
2	A₁	3692	3509	8.97
3	A₁	1848	1756	463.08
4	A₁	1695	1611	0.26
5	A₁	1175	1117	0.05
6	A₁	986	937	10.89
7	A₁	489	465	2.56
8	A₂	346	329	0.00
9	A₂	540i	513i	0.00
10	B₁	773	735	3.52
11	B₁	569	541	14.02
12	B₁	438i	417i	592.46
13	B₂	3826	3636	35.76
14	B₂	3684	3501	73.96
15	B₂	1688	1604	283.44
16	B₂	1458	1385	248.48
17	B₂	1013	963	12.56
18	B₂	566	538	13.64

Atom	y (Å)	z (Å)
C1	0.000	0.145
O2	0.000	1.365
N3	1.156	-0.600
N4	-1.156	-0.600
H5	2.022	-0.094
H6	1.181	-1.601
H7	-2.022	-0.094
H8	-1.181	-1.601

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2192	1.3757	1.3757	2.0358	2.1084	2.0358	2.1084
O2	1.2192		2.2795	2.2795	2.4930	3.1924	2.4930	3.1924
N3	1.3757	2.2795		2.3126	1.0023	1.0017	3.2179	2.5427
N4	1.3757	2.2795	2.3126		3.2179	2.5427	1.0023	1.0017
H5	2.0358	2.4930	1.0023	3.2179		1.7259	4.0433	3.5395
H6	2.1084	3.1924	1.0017	2.5427	1.7259		3.5395	2.3617
H7	2.0358	2.4930	3.2179	1.0023	4.0433	3.5395		1.7259
H8	2.1084	3.1924	2.5427	1.0017	3.5395	2.3617	1.7259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.890	C1	N3	H6	124.208
C1	N4	H7	116.890	C1	N4	H8	124.208
O2	C1	N3	122.803	O2	C1	N4	122.803
N3	C1	N4	114.394	H5	N3	H6	118.902
H7	N4	H8	118.902

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)