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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	-224.763330
Energy at 298.15K	-224.769650
HF Energy	-224.071147
Nuclear repulsion energy	123.633437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3733	3538	42.54
2	A	3613	3425	4.88
3	A	1825	1730	406.90
4	A	1644	1559	0.03
5	A	1205	1143	3.35
6	A	959	909	9.30
7	A	684	648	123.36
8	A	487	461	1.92
9	A	392	371	69.08
10	B	3733	3538	28.22
11	B	3610	3422	55.67
12	B	1651	1565	183.59
13	B	1422	1348	209.21
14	B	1070	1014	27.70
15	B	790	749	139.10
16	B	607	576	276.63
17	B	574	544	47.81
18	B	473	448	22.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
O2	0.000	0.000	1.365
N3	0.000	1.158	-0.618
N4	0.000	-1.158	-0.618
H5	0.227	1.976	-0.075
H6	0.491	1.108	-1.497
H7	-0.227	-1.976	-0.075
H8	-0.491	-1.108	-1.497

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2172	1.3884	1.3884	2.0016	2.0430	2.0016	2.0430
O2	1.2172		2.2963	2.2963	2.4554	3.1079	2.4554	3.1079
N3	1.3884	2.2963		2.3164	1.0079	1.0081	3.1893	2.4799
N4	1.3884	2.2963	2.3164		3.1893	2.4799	1.0079	1.0081
H5	2.0016	2.4554	1.0079	3.1893		1.6873	3.9784	3.4716
H6	2.0430	3.1079	1.0081	2.4799	1.6873		3.4716	2.4240
H7	2.0016	2.4554	3.1893	1.0079	3.9784	3.4716		1.6873
H8	2.0430	3.1079	2.4799	1.0081	3.4716	2.4240	1.6873

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2/TZVP

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	112.315	C1	N3	H6	116.062
C1	N4	H7	112.315	C1	N4	H8	116.062
O2	C1	N3	123.467	O2	C1	N4	123.467
N3	C1	N4	113.066	H5	N3	H6	113.635
H7	N4	H8	113.635

	hartrees
Energy at 0K	-224.761251
Energy at 298.15K	-224.767337
HF Energy	-224.069484
Nuclear repulsion energy	123.652553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3558	42.64
2	A'	3630	3441	11.58
3	A'	1817	1722	431.72
4	A'	1658	1572	19.01
5	A'	1199	1136	4.67
6	A'	964	914	13.83
7	A'	774	734	65.78
8	A'	579	549	281.77
9	A'	525	497	71.40
10	A'	480	455	35.68
11	A"	3751	3555	30.99
12	A"	3622	3433	51.72
13	A"	1644	1558	186.78
14	A"	1426	1352	213.28
15	A"	1040	986	27.06
16	A"	585	555	40.61
17	A"	503	476	135.99
18	A"	270	256	2.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.143	0.000
O2	0.046	1.361	0.000
N3	0.046	-0.608	1.163
N4	0.046	-0.608	-1.163
H5	-0.187	-0.075	1.985
H6	-0.327	-1.543	1.146
H7	-0.187	-0.075	-1.985
H8	-0.327	-1.543	-1.146

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2183	1.3851	1.3851	2.0061	2.0656	2.0061	2.0656
O2	1.2183		2.2867	2.2867	2.4611	3.1439	2.4611	3.1439
N3	1.3851	2.2867		2.3256	1.0069	1.0064	3.2009	2.5186
N4	1.3851	2.2867	2.3256		3.2009	2.5186	1.0069	1.0064
H5	2.0061	2.4611	1.0069	3.2009		1.6959	3.9698	3.4606
H6	2.0656	3.1439	1.0064	2.5186	1.6959		3.4606	2.2922
H7	2.0061	2.4611	3.2009	1.0069	3.9698	3.4606		1.6959
H8	2.0656	3.1439	2.5186	1.0064	3.4606	2.2922	1.6959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.053	C1	N3	H6	118.620
C1	N4	H7	113.053	C1	N4	H8	118.620
O2	C1	N3	122.768	O2	C1	N4	122.768
N3	C1	N4	114.176	H5	N3	H6	114.784
H7	N4	H8	114.784

	hartrees
Energy at 0K	-224.758803
Energy at 298.15K
HF Energy	-224.070119
Nuclear repulsion energy	123.876017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3814	3616	74.46
2	A₁	3673	3482	11.11
3	A₁	1811	1717	512.60
4	A₁	1648	1563	0.86
5	A₁	1156	1096	0.07
6	A₁	977	926	14.74
7	A₁	490	464	1.93
8	A₂	290	275	0.00
9	A₂	566i	536i	0.00
10	B₁	732	694	0.12
11	B₁	536	508	13.36
12	B₁	500i	474i	504.15
13	B₂	3811	3613	42.33
14	B₂	3666	3475	87.76
15	B₂	1642	1557	265.41
16	B₂	1431	1357	258.54
17	B₂	999	947	15.62
18	B₂	572	543	12.12

Atom	y (Å)	z (Å)
C1	0.000	0.144
O2	0.000	1.365
N3	1.155	-0.599
N4	-1.155	-0.599
H5	2.022	-0.095
H6	1.172	-1.601
H7	-2.022	-0.095
H8	-1.172	-1.601

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2204	1.3736	1.3736	2.0358	2.1027	2.0358	2.1027
O2	1.2204		2.2785	2.2785	2.4935	3.1893	2.4935	3.1893
N3	1.3736	2.2785		2.3098	1.0030	1.0022	3.2164	2.5336
N4	1.3736	2.2785	2.3098		3.2164	2.5336	1.0030	1.0022
H5	2.0358	2.4935	1.0030	3.2164		1.7296	4.0435	3.5313
H6	2.1027	3.1893	1.0022	2.5336	1.7296		3.5313	2.3442
H7	2.0358	2.4935	3.2164	1.0030	4.0435	3.5313		1.7296
H8	2.1027	3.1893	2.5336	1.0022	3.5313	2.3442	1.7296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.021	C1	N3	H6	123.762
C1	N4	H7	117.021	C1	N4	H8	123.762
O2	C1	N3	122.779	O2	C1	N4	122.779
N3	C1	N4	114.442	H5	N3	H6	119.217
H7	N4	H8	119.217

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)