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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	-224.959413
Energy at 298.15K	-224.965619
HF Energy	-224.083712
Nuclear repulsion energy	123.527933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3685	3563
2	A	3574	3455
3	A	1795	1736
4	A	1640	1585
5	A	1190	1150
6	A	948	916
7	A	603	583
8	A	472	456
9	A	383	371
10	B	3684	3562
11	B	3570	3452
12	B	1644	1590
13	B	1415	1368
14	B	1066	1030
15	B	783	757
16	B	582	563
17	B	545	527
18	B	454	439

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
O2	0.000	0.000	1.363
N3	0.000	1.162	-0.616
N4	0.000	-1.162	-0.616
H5	-0.238	1.978	-0.071
H6	-0.467	1.114	-1.508
H7	0.238	-1.978	-0.071
H8	0.467	-1.114	-1.508

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2184	1.3891	1.3891	2.0035	2.0477	2.0035	2.0477
O2	1.2184		2.2951	2.2951	2.4548	3.1155	2.4548	3.1155
N3	1.3891	2.2951		2.3249	1.0085	1.0085	3.1957	2.4897
N4	1.3891	2.2951	2.3249		3.1957	2.4897	1.0085	1.0085
H5	2.0035	2.4548	1.0085	3.1957		1.6919	3.9836	3.4815
H6	2.0477	3.1155	1.0085	2.4897	1.6919		3.4815	2.4161
H7	2.0035	2.4548	3.1957	1.0085	3.9836	3.4815		1.6919
H8	2.0477	3.1155	2.4897	1.0085	3.4815	2.4161	1.6919

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: QCISD(T)/aug-cc-pVTZ

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	112.393	C1	N3	H6	116.402
C1	N4	H7	112.393	C1	N4	H8	116.402
O2	C1	N3	123.194	O2	C1	N4	123.194
N3	C1	N4	113.611	H5	N3	H6	114.032
H7	N4	H8	114.032

	hartrees
Energy at 0K	-224.957712
Energy at 298.15K
HF Energy	-224.082357
Nuclear repulsion energy	123.573731

	hartrees
Energy at 0K	-224.956588
Energy at 298.15K
HF Energy	-224.082735
Nuclear repulsion energy	123.811983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3770	3645
2	A₁	3635	3514
3	A₁	1773	1714
4	A₁	1627	1573
5	A₁	1141	1103
6	A₁	967	935
7	A₁	473	458
8	A₂	360	348
9	A₂	431i	417i
10	B₁	770	745
11	B₁	565	546
12	B₁	350i	338i
13	B₂	3768	3643
14	B₂	3628	3507
15	B₂	1626	1572
16	B₂	1424	1377
17	B₂	989	956
18	B₂	560	541

Atom	y (Å)	z (Å)
C1	0.000	0.141
O2	0.000	1.363
N3	1.158	-0.598
N4	-1.158	-0.598
H5	2.023	-0.090
H6	1.174	-1.600
H7	-2.023	-0.090
H8	-1.174	-1.600

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2224	1.3738	1.3738	2.0359	2.0998	2.0359	2.0998
O2	1.2224		2.2778	2.2778	2.4906	3.1876	2.4906	3.1876
N3	1.3738	2.2778		2.3163	1.0030	1.0024	3.2213	2.5381
N4	1.3738	2.2778	2.3163		3.2213	2.5381	1.0030	1.0024
H5	2.0359	2.4906	1.0030	3.2213		1.7328	4.0457	3.5354
H6	2.0998	3.1876	1.0024	2.5381	1.7328		3.5354	2.3473
H7	2.0359	2.4906	3.2213	1.0030	4.0457	3.5354		1.7328
H8	2.0998	3.1876	2.5381	1.0024	3.5354	2.3473	1.7328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.013	C1	N3	H6	123.427
C1	N4	H7	117.013	C1	N4	H8	123.427
O2	C1	N3	122.540	O2	C1	N4	122.540
N3	C1	N4	114.921	H5	N3	H6	119.560
H7	N4	H8	119.560

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)