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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	-224.741687
Energy at 298.15K	-224.748010
HF Energy	-224.052466
Nuclear repulsion energy	123.539832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3733	3548	35.26
2	A	3617	3437	3.46
3	A	1856	1764	351.19
4	A	1640	1559	0.13
5	A	1203	1144	3.35
6	A	961	913	7.90
7	A	687	653	124.79
8	A	480	456	1.67
9	A	405	385	72.48
10	B	3733	3548	23.99
11	B	3614	3434	47.36
12	B	1649	1567	190.74
13	B	1427	1356	188.50
14	B	1074	1021	26.29
15	B	809	769	141.65
16	B	603	573	270.75
17	B	568	540	41.28
18	B	464	440	26.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.151
O2	0.000	0.000	1.366
N3	0.000	1.158	-0.622
N4	0.000	-1.158	-0.622
H5	0.236	1.973	-0.075
H6	0.514	1.097	-1.488
H7	-0.236	-1.973	-0.075
H8	-0.514	-1.097	-1.488

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2146	1.3927	1.3927	1.9997	2.0388	1.9997	2.0388
O2	1.2146		2.3007	2.3007	2.4540	3.1008	2.4540	3.1008
N3	1.3927	2.3007		2.3170	1.0092	1.0094	3.1875	2.4707
N4	1.3927	2.3007	2.3170		3.1875	2.4707	1.0092	1.0094
H5	1.9997	2.4540	1.0092	3.1875		1.6859	3.9738	3.4624
H6	2.0388	3.1008	1.0094	2.4707	1.6859		3.4624	2.4237
H7	1.9997	2.4540	3.1875	1.0092	3.9738	3.4624		1.6859
H8	2.0388	3.1008	2.4707	1.0094	3.4624	2.4237	1.6859

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	111.723	C1	N3	H6	115.227
C1	N4	H7	111.723	C1	N4	H8	115.227
O2	C1	N3	123.715	O2	C1	N4	123.715
N3	C1	N4	112.570	H5	N3	H6	113.272
H7	N4	H8	113.272

	hartrees
Energy at 0K	-224.739122
Energy at 298.15K	-224.745155
HF Energy	-224.050485
Nuclear repulsion energy	123.559146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3571	35.77
2	A'	3637	3456	11.19
3	A'	1848	1756	375.24
4	A'	1654	1571	21.79
5	A'	1198	1138	4.54
6	A'	966	918	11.71
7	A'	786	746	64.03
8	A'	573	545	222.29
9	A'	517	492	99.18
10	A'	470	446	59.83
11	A"	3755	3568	26.74
12	A"	3629	3448	43.60
13	A"	1641	1560	195.25
14	A"	1431	1359	192.03
15	A"	1038	987	25.41
16	A"	579	550	42.66
17	A"	492	468	136.21
18	A"	248	236	9.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.147	0.000
O2	0.047	1.362	0.000
N3	0.047	-0.611	1.163
N4	0.047	-0.611	-1.163
H5	-0.191	-0.074	1.983
H6	-0.344	-1.539	1.143
H7	-0.191	-0.074	-1.983
H8	-0.344	-1.539	-1.143

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2159	1.3887	1.3887	2.0051	2.0666	2.0051	2.0666
O2	1.2159		2.2900	2.2900	2.4598	3.1422	2.4598	3.1422
N3	1.3887	2.2900		2.3270	1.0078	1.0074	3.2007	2.5168
N4	1.3887	2.2900	2.3270		3.2007	2.5168	1.0078	1.0074
H5	2.0051	2.4598	1.0078	3.2007		1.6956	3.9661	3.4557
H6	2.0666	3.1422	1.0074	2.5168	1.6956		3.4557	2.2861
H7	2.0051	2.4598	3.2007	1.0078	3.9661	3.4557		1.6956
H8	2.0666	3.1422	2.5168	1.0074	3.4557	2.2861	1.6956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.610	C1	N3	H6	118.332
C1	N4	H7	112.610	C1	N4	H8	118.332
O2	C1	N3	122.957	O2	C1	N4	122.957
N3	C1	N4	113.825	H5	N3	H6	114.579
H7	N4	H8	114.579

	hartrees
Energy at 0K	-224.736794
Energy at 298.15K
HF Energy	-224.050737
Nuclear repulsion energy	123.792107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3825	3634	65.50
2	A₁	3687	3503	10.48
3	A₁	1845	1753	448.09
4	A₁	1641	1559	2.99
5	A₁	1156	1098	0.07
6	A₁	982	933	11.86
7	A₁	484	460	1.93
8	A₂	336	320	0.00
9	A₂	541i	514i	0.00
10	B₁	765	727	2.24
11	B₁	558	530	11.37
12	B₁	458i	435i	494.14
13	B₂	3822	3632	38.76
14	B₂	3679	3496	81.80
15	B₂	1639	1558	293.04
16	B₂	1438	1367	217.32
17	B₂	997	947	12.49
18	B₂	565	537	13.90

Atom	y (Å)	z (Å)
C1	0.000	0.148
O2	0.000	1.366
N3	1.155	-0.601
N4	-1.155	-0.601
H5	2.022	-0.097
H6	1.171	-1.604
H7	-2.022	-0.097
H8	-1.171	-1.604

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2182	1.3765	1.3765	2.0372	2.1070	2.0372	2.1070
O2	1.2182		2.2811	2.2811	2.4959	3.1923	2.4959	3.1923
N3	1.3765	2.2811		2.3100	1.0035	1.0028	3.2172	2.5331
N4	1.3765	2.2811	2.3100		3.2172	2.5331	1.0035	1.0028
H5	2.0372	2.4959	1.0035	3.2172		1.7309	4.0449	3.5314
H6	2.1070	3.1923	1.0028	2.5331	1.7309		3.5314	2.3424
H7	2.0372	2.4959	3.2172	1.0035	4.0449	3.5314		1.7309
H8	2.1070	3.1923	2.5331	1.0028	3.5314	2.3424	1.7309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.863	C1	N3	H6	123.885
C1	N4	H7	116.863	C1	N4	H8	123.885
O2	C1	N3	122.959	O2	C1	N4	122.959
N3	C1	N4	114.083	H5	N3	H6	119.252
H7	N4	H8	119.252

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)