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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	-43.179692
Energy at 298.15K	-43.185424
HF Energy	-42.797981
Nuclear repulsion energy	67.498654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3655	42.68
2	A	3628	3506	7.31
3	A	1727	1669	274.31
4	A	1652	1596	161.64
5	A	1156	1117	2.47
6	A	931	899	11.02
7	A	465	449	8.56
8	A	456	440	6.66
9	A	206	199	56.43
10	B	3781	3653	26.05
11	B	3623	3501	66.01
12	B	1678	1621	195.20
13	B	1426	1378	333.38
14	B	1032	997	20.34
15	B	703	679	49.70
16	B	548	530	198.46
17	B	531	513	29.14
18	B	413	399	578.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.139
O2	0.000	0.000	1.420
N3	-0.018	1.193	-0.626
N4	0.018	-1.193	-0.626
H5	0.000	2.066	-0.103
H6	0.219	1.209	-1.615
H7	0.000	-2.066	-0.103
H8	-0.219	-1.209	-1.615

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2813	1.4169	1.4169	2.0804	2.1417	2.0804	2.1417
O2	1.2813		2.3681	2.3681	2.5670	3.2746	2.5670	3.2746
N3	1.4169	2.3681		2.3862	1.0179	1.0177	3.3010	2.6060
N4	1.4169	2.3681	2.3862		3.3010	2.6060	1.0179	1.0177
H5	2.0804	2.5670	1.0179	3.3010		1.7518	4.1326	3.6146
H6	2.1417	3.2746	1.0177	2.6060	1.7518		3.6146	2.4582
H7	2.0804	2.5670	3.3010	1.0179	4.1326	3.6146		1.7518
H8	2.1417	3.2746	2.6060	1.0177	3.6146	2.4582	1.7518

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2/CEP-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	116.435	C1	N3	H6	122.351
C1	N4	H7	116.435	C1	N4	H8	122.351
O2	C1	N3	122.643	O2	C1	N4	122.643
N3	C1	N4	114.714	H5	N3	H6	118.754
H7	N4	H8	118.754

	hartrees
Energy at 0K	-43.179609
Energy at 298.15K
HF Energy	-42.798744
Nuclear repulsion energy	67.520025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3667	47.19
2	A'	3638	3515	8.21
3	A'	1727	1669	282.66
4	A'	1652	1596	176.95
5	A'	1153	1114	2.19
6	A'	933	902	12.01
7	A'	702	679	23.48
8	A'	547	529	109.78
9	A'	465	449	2.42
10	A'	361	349	760.74
11	A"	3792	3664	27.35
12	A"	3633	3510	71.86
13	A"	1676	1619	198.81
14	A"	1429	1381	351.69
15	A"	1018	984	17.47
16	A"	533	515	12.26
17	A"	411	397	0.00
18	A"	152i	147i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.137	0.000
O2	-0.001	1.419	0.000
N3	0.000	-0.621	1.194
N4	0.000	-0.621	-1.194
H5	0.000	-0.102	2.069
H6	0.001	-1.637	1.216
H7	0.000	-0.102	-2.069
H8	0.001	-1.637	-1.216

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2823	1.4142	1.4142	2.0827	2.1510	2.0827	2.1510
O2	1.2823		2.3637	2.3637	2.5679	3.2895	2.5679	3.2895
N3	1.4142	2.3637		2.3883	1.0171	1.0167	3.3041	2.6161
N4	1.4142	2.3637	2.3883		3.3041	2.6161	1.0171	1.0167
H5	2.0827	2.5679	1.0171	3.3041		1.7561	4.1379	3.6264
H6	2.1510	3.2895	1.0167	2.6161	1.7561		3.6264	2.4328
H7	2.0827	2.5679	3.3041	1.0171	4.1379	3.6264		1.7561
H8	2.1510	3.2895	2.6161	1.0167	3.6264	2.4328	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.937	C1	N3	H6	123.645
C1	N4	H7	116.937	C1	N4	H8	123.645
O2	C1	N3	122.391	O2	C1	N4	122.391
N3	C1	N4	115.218	H5	N3	H6	119.417
H7	N4	H8	119.417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3795	3667	47.14
2	A₁	3638	3516	8.15
3	A₁	1727	1669	284.55
4	A₁	1652	1597	175.20
5	A₁	1153	1114	2.14
6	A₁	933	901	12.09
7	A₁	464	449	2.42
8	A₂	410	396	0.00
9	A₂	154i	149i	0.00
10	B₁	702	678	23.38
11	B₁	547	528	108.73
12	B₁	360	348	762.10
13	B₂	3793	3665	27.38
14	B₂	3633	3511	71.91
15	B₂	1676	1619	198.31
16	B₂	1428	1380	351.79
17	B₂	1018	984	17.58
18	B₂	533	515	12.25

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2821	1.4144	1.4144	2.0831	2.1509	2.0831	2.1509
O2	1.2821		2.3638	2.3638	2.5684	3.2893	2.5684	3.2893
N3	1.4144	2.3638		2.3887	1.0171	1.0167	3.3046	2.6158
N4	1.4144	2.3638	2.3887		3.3046	2.6158	1.0171	1.0167
H5	2.0831	2.5684	1.0171	3.3046		1.7562	4.1387	3.6261
H6	2.1509	3.2893	1.0167	2.6158	1.7562		3.6261	2.4318
H7	2.0831	2.5684	3.3046	1.0171	4.1387	3.6261		1.7562
H8	2.1509	3.2893	2.6158	1.0167	3.6261	2.4318	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.961	C1	N3	H6	123.609
C1	N4	H7	116.961	C1	N4	H8	123.609
O2	C1	N3	122.393	O2	C1	N4	122.393
N3	C1	N4	115.213	H5	N3	H6	119.430
H7	N4	H8	119.430

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)