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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	-224.766089
Energy at 298.15K	-224.772239
HF Energy	-224.027309
Nuclear repulsion energy	122.347060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3666	3581
2	A	3553	3470
3	A	1832	1790
4	A	1671	1632
5	A	1209	1181
6	A	951	929
7	A	701	685
8	A	471	460
9	A	408	399
10	B	3666	3581
11	B	3550	3468
12	B	1679	1641
13	B	1441	1408
14	B	1090	1065
15	B	799	780
16	B	607	593
17	B	556	543
18	B	450	439

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.379
N3	0.000	1.171	-0.625
N4	0.000	-1.171	-0.625
H5	0.243	1.990	-0.072
H6	0.498	1.118	-1.510
H7	-0.243	-1.990	-0.072
H8	-0.498	-1.118	-1.510

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2337	1.4020	1.4020	2.0163	2.0593	2.0163	2.0593
O2	1.2337		2.3213	2.3213	2.4749	3.1381	2.4749	3.1381
N3	1.4020	2.3213		2.3427	1.0169	1.0173	3.2182	2.5050
N4	1.4020	2.3213	2.3427		3.2182	2.5050	1.0169	1.0173
H5	2.0163	2.4749	1.0169	3.2182		1.7005	4.0090	3.5039
H6	2.0593	3.1381	1.0173	2.5050	1.7005		3.5039	2.4489
H7	2.0163	2.4749	3.2182	1.0169	4.0090	3.5039		1.7005
H8	2.0593	3.1381	2.5050	1.0173	3.5039	2.4489	1.7005

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP4/aug-cc-pVDZ

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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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	111.951	C1	N3	H6	115.768
C1	N4	H7	111.951	C1	N4	H8	115.768
O2	C1	N3	123.335	O2	C1	N4	123.335
N3	C1	N4	113.330	H5	N3	H6	113.439
H7	N4	H8	113.439

	hartrees
Energy at 0K	-224.764218
Energy at 298.15K	-224.769995
HF Energy	-224.025819
Nuclear repulsion energy	122.397152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3692	3607
2	A'	3576	3493
3	A'	1824	1782
4	A'	1683	1644
5	A'	1207	1179
6	A'	958	936
7	A'	762	744
8	A'	574	560
9	A'	514	502
10	A'	459	448
11	A"	3690	3604
12	A"	3568	3486
13	A"	1668	1630
14	A"	1445	1412
15	A"	1050	1025
16	A"	568	555
17	A"	497	485
18	A"	223	218

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.141	0.000
O2	0.045	1.376	0.000
N3	0.045	-0.613	1.175
N4	0.045	-0.613	-1.175
H5	-0.189	-0.075	2.003
H6	-0.324	-1.559	1.161
H7	-0.189	-0.075	-2.003
H8	-0.324	-1.559	-1.161

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2353	1.3970	1.3970	2.0241	2.0853	2.0241	2.0853
O2	1.2353		2.3105	2.3105	2.4841	3.1778	2.4841	3.1778
N3	1.3970	2.3105		2.3501	1.0151	1.0152	3.2319	2.5470
N4	1.3970	2.3105	2.3501		3.2319	2.5470	1.0151	1.0152
H5	2.0241	2.4841	1.0151	3.2319		1.7121	4.0059	3.4975
H6	2.0853	3.1778	1.0152	2.5470	1.7121		3.4975	2.3218
H7	2.0241	2.4841	3.2319	1.0151	4.0059	3.4975		1.7121
H8	2.0853	3.1778	2.5470	1.0152	3.4975	2.3218	1.7121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.143	C1	N3	H6	118.796
C1	N4	H7	113.143	C1	N4	H8	118.796
O2	C1	N3	122.623	O2	C1	N4	122.623
N3	C1	N4	114.517	H5	N3	H6	114.973
H7	N4	H8	114.973

	hartrees
Energy at 0K	-224.762882
Energy at 298.15K
HF Energy	-224.025997
Nuclear repulsion energy	122.650041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3765	3678
2	A₁	3634	3550
3	A₁	1821	1779
4	A₁	1655	1617
5	A₁	1155	1128
6	A₁	978	955
7	A₁	478	467
8	A₂	367	358
9	A₂	515i	503i
10	B₁	745	728
11	B₁	574	561
12	B₁	421i	411i
13	B₂	3763	3676
14	B₂	3626	3543
15	B₂	1652	1614
16	B₂	1454	1420
17	B₂	1001	978
18	B₂	552	539

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.379
N3	1.167	-0.605
N4	-1.167	-0.605
H5	2.039	-0.095
H6	1.183	-1.615
H7	-2.039	-0.095
H8	-1.183	-1.615

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2376	1.3854	1.3854	2.0532	2.1180	2.0532	2.1180
O2	1.2376		2.3019	2.3019	2.5166	3.2196	2.5166	3.2196
N3	1.3854	2.3019		2.3339	1.0105	1.0104	3.2467	2.5579
N4	1.3854	2.3019	2.3339		3.2467	2.5579	1.0105	1.0104
H5	2.0532	2.5166	1.0105	3.2467		1.7448	4.0789	3.5629
H6	2.1180	3.2196	1.0104	2.5579	1.7448		3.5629	2.3659
H7	2.0532	2.5166	3.2467	1.0105	4.0789	3.5629		1.7448
H8	2.1180	3.2196	2.5579	1.0104	3.5629	2.3659	1.7448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.090	C1	N3	H6	123.516
C1	N4	H7	117.090	C1	N4	H8	123.516
O2	C1	N3	122.611	O2	C1	N4	122.611
N3	C1	N4	114.777	H5	N3	H6	119.394
H7	N4	H8	119.394

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)