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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	-224.943412
Energy at 298.15K	-224.949625
HF Energy	-224.078767
Nuclear repulsion energy	123.388208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3689	3575
2	A	3574	3464
3	A	1799	1743
4	A	1628	1578
5	A	1184	1148
6	A	940	911
7	A	632	613
8	A	466	452
9	A	388	376
10	B	3689	3575
11	B	3571	3461
12	B	1635	1585
13	B	1410	1367
14	B	1060	1028
15	B	783	759
16	B	581	564
17	B	549	532
18	B	447	433

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.368
N3	0.000	1.162	-0.620
N4	0.000	-1.162	-0.620
H5	0.253	1.971	-0.075
H6	0.491	1.102	-1.499
H7	-0.253	-1.971	-0.075
H8	-0.491	-1.102	-1.499

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2201	1.3926	1.3926	1.9996	2.0416	1.9996	2.0416
O2	1.2201		2.3027	2.3027	2.4558	3.1106	2.4558	3.1106
N3	1.3926	2.3027		2.3231	1.0082	1.0084	3.1897	2.4773
N4	1.3926	2.3027	2.3231		3.1897	2.4773	1.0082	1.0084
H5	1.9996	2.4558	1.0082	3.1897		1.6853	3.9743	3.4677
H6	2.0416	3.1106	1.0084	2.4773	1.6853		3.4677	2.4129
H7	1.9996	2.4558	3.1897	1.0082	3.9743	3.4677		1.6853
H8	2.0416	3.1106	2.4773	1.0084	3.4677	2.4129	1.6853

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP4/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
	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	111.799	C1	N3	H6	115.563
C1	N4	H7	111.799	C1	N4	H8	115.563
O2	C1	N3	123.478	O2	C1	N4	123.478
N3	C1	N4	113.044	H5	N3	H6	113.377
H7	N4	H8	113.377

	hartrees
Energy at 0K	-224.941415
Energy at 298.15K	-224.947335
HF Energy	-224.077221
Nuclear repulsion energy	123.410237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3714	3599
2	A'	3594	3483
3	A'	1792	1737
4	A'	1643	1592
5	A'	1184	1147
6	A'	947	918
7	A'	768	744
8	A'	545	528
9	A'	500	485
10	A'	454	440
11	A"	3711	3596
12	A"	3586	3476
13	A"	1625	1575
14	A"	1414	1370
15	A"	1026	994
16	A"	566	548
17	A"	464	450
18	A"	228	221

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.144	0.000
O2	0.046	1.364	0.000
N3	0.046	-0.610	1.166
N4	0.046	-0.610	-1.166
H5	-0.198	-0.074	1.982
H6	-0.337	-1.541	1.145
H7	-0.198	-0.074	-1.982
H8	-0.337	-1.541	-1.145

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2213	1.3888	1.3888	2.0050	2.0659	2.0050	2.0659
O2	1.2213		2.2931	2.2931	2.4614	3.1459	2.4614	3.1459
N3	1.3888	2.2931		2.3316	1.0068	1.0065	3.2027	2.5203
N4	1.3888	2.2931	2.3316		3.2027	2.5203	1.0068	1.0065
H5	2.0050	2.4614	1.0068	3.2027		1.6945	3.9646	3.4568
H6	2.0659	3.1459	1.0065	2.5203	1.6945		3.4568	2.2897
H7	2.0050	2.4614	3.2027	1.0068	3.9646	3.4568		1.6945
H8	2.0659	3.1459	2.5203	1.0065	3.4568	2.2897	1.6945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.664	C1	N3	H6	118.315
C1	N4	H7	112.664	C1	N4	H8	118.315
O2	C1	N3	122.808	O2	C1	N4	122.808
N3	C1	N4	114.157	H5	N3	H6	114.637
H7	N4	H8	114.637

	hartrees
Energy at 0K	-224.939615
Energy at 298.15K
HF Energy	-224.077605
Nuclear repulsion energy	123.712127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3786	3670
2	A₁	3648	3536
3	A₁	1785	1730
4	A₁	1622	1572
5	A₁	1136	1101
6	A₁	963	934
7	A₁	471	456
8	A₂	356	345
9	A₂	472i	457i
10	B₁	762	739
11	B₁	566	548
12	B₁	390i	378i
13	B₂	3784	3667
14	B₂	3641	3528
15	B₂	1621	1571
16	B₂	1424	1380
17	B₂	983	953
18	B₂	555	538

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2238	1.3755	1.3755	2.0362	2.1019	2.0362	2.1019
O2	1.2238		2.2832	2.2832	2.4965	3.1922	2.4965	3.1922
N3	1.3755	2.2832		2.3127	1.0019	1.0014	3.2181	2.5327
N4	1.3755	2.2832	2.3127		3.2181	2.5327	1.0019	1.0014
H5	2.0362	2.4965	1.0019	3.2181		1.7301	4.0440	3.5293
H6	2.1019	3.1922	1.0014	2.5327	1.7301		3.5293	2.3399
H7	2.0362	2.4965	3.2181	1.0019	4.0440	3.5293		1.7301
H8	2.1019	3.1922	2.5327	1.0014	3.5293	2.3399	1.7301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.983	C1	N3	H6	123.565
C1	N4	H7	116.983	C1	N4	H8	123.565
O2	C1	N3	122.788	O2	C1	N4	122.788
N3	C1	N4	114.425	H5	N3	H6	119.452
H7	N4	H8	119.452

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP4/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)