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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	-224.808056
Energy at 298.15K	-224.814361
HF Energy	-224.070407
Nuclear repulsion energy	123.339928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3691	3555
2	A	3579	3448
3	A	1813	1746
4	A	1642	1582
5	A	1206	1162
6	A	944	909
7	A	704	678
8	A	481	463
9	A	389	374
10	B	3690	3554
11	B	3576	3444
12	B	1648	1587
13	B	1412	1360
14	B	1073	1033
15	B	791	762
16	B	609	586
17	B	570	549
18	B	460	443

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.149
O2	0.000	0.000	1.366
N3	0.000	1.163	-0.621
N4	0.000	-1.163	-0.621
H5	0.240	1.977	-0.073
H6	0.511	1.106	-1.491
H7	-0.240	-1.977	-0.073
H8	-0.511	-1.106	-1.491

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2171	1.3946	1.3946	2.0037	2.0424	2.0037	2.0424
O2	1.2171		2.3020	2.3020	2.4568	3.1055	2.4568	3.1055
N3	1.3946	2.3020		2.3260	1.0099	1.0104	3.1963	2.4829
N4	1.3946	2.3020	2.3260		3.1963	2.4829	1.0099	1.0104
H5	2.0037	2.4568	1.0099	3.1963		1.6861	3.9827	3.4750
H6	2.0424	3.1055	1.0104	2.4829	1.6861		3.4750	2.4358
H7	2.0037	2.4568	3.1963	1.0099	3.9827	3.4750		1.6861
H8	2.0424	3.1055	2.4829	1.0104	3.4750	2.4358	1.6861

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: QCISD(T)/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
	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	111.886	C1	N3	H6	115.330
C1	N4	H7	111.886	C1	N4	H8	115.330
O2	C1	N3	123.491	O2	C1	N4	123.491
N3	C1	N4	113.017	H5	N3	H6	113.138
H7	N4	H8	113.138

	hartrees
Energy at 0K	-224.805800
Energy at 298.15K	-224.811889
HF Energy	-224.068640
Nuclear repulsion energy	123.366031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3711	3574
2	A'	3596	3463
3	A'	1803	1737
4	A'	1656	1595
5	A'	1200	1156
6	A'	951	916
7	A'	773	745
8	A'	592	570
9	A'	517	498
10	A'	470	453
11	A"	3708	3571
12	A"	3587	3455
13	A"	1640	1580
14	A"	1417	1364
15	A"	1042	1004
16	A"	583	562
17	A"	526	506
18	A"	266	257

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.144	0.000
O2	0.049	1.362	0.000
N3	0.049	-0.610	1.168
N4	0.049	-0.610	-1.168
H5	-0.200	-0.073	1.985
H6	-0.351	-1.536	1.145
H7	-0.200	-0.073	-1.985
H8	-0.351	-1.536	-1.145

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2184	1.3910	1.3910	2.0069	2.0646	2.0069	2.0646
O2	1.2184		2.2921	2.2921	2.4613	3.1418	2.4613	3.1418
N3	1.3910	2.2921		2.3355	1.0089	1.0088	3.2074	2.5230
N4	1.3910	2.2921	2.3355		3.2074	2.5230	1.0089	1.0088
H5	2.0069	2.4613	1.0089	3.2074		1.6943	3.9691	3.4581
H6	2.0646	3.1418	1.0088	2.5230	1.6943		3.4581	2.2897
H7	2.0069	2.4613	3.2074	1.0089	3.9691	3.4581		1.6943
H8	2.0646	3.1418	2.5230	1.0088	3.4581	2.2897	1.6943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.516	C1	N3	H6	117.823
C1	N4	H7	112.516	C1	N4	H8	117.823
O2	C1	N3	122.758	O2	C1	N4	122.758
N3	C1	N4	114.171	H5	N3	H6	114.223
H7	N4	H8	114.223

	hartrees
Energy at 0K	-224.802695
Energy at 298.15K
HF Energy	-224.069656
Nuclear repulsion energy	123.645884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3784	3644
2	A₁	3649	3515
3	A₁	1790	1724
4	A₁	1644	1583
5	A₁	1152	1109
6	A₁	967	931
7	A₁	484	466
8	A₂	284	274
9	A₂	589i	567i
10	B₁	721	695
11	B₁	527	508
12	B₁	526i	507i
13	B₂	3781	3642
14	B₂	3641	3507
15	B₂	1637	1576
16	B₂	1423	1371
17	B₂	996	959
18	B₂	567	546

Atom	y (Å)	z (Å)
C1	0.000	0.145
O2	0.000	1.366
N3	1.158	-0.600
N4	-1.158	-0.600
H5	2.026	-0.095
H6	1.174	-1.604
H7	-2.026	-0.095
H8	-1.174	-1.604

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2214	1.3771	1.3771	2.0402	2.1061	2.0402	2.1061
O2	1.2214		2.2820	2.2820	2.4977	3.1935	2.4977	3.1935
N3	1.3771	2.2820		2.3169	1.0041	1.0039	3.2244	2.5395
N4	1.3771	2.2820	2.3169		3.2244	2.5395	1.0041	1.0039
H5	2.0402	2.4977	1.0041	3.2244		1.7330	4.0522	3.5384
H6	2.1061	3.1935	1.0039	2.5395	1.7330		3.5384	2.3485
H7	2.0402	2.4977	3.2244	1.0041	4.0522	3.5384		1.7330
H8	2.1061	3.1935	2.5395	1.0039	3.5384	2.3485	1.7330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.046	C1	N3	H6	123.635
C1	N4	H7	117.046	C1	N4	H8	123.635
O2	C1	N3	122.732	O2	C1	N4	122.732
N3	C1	N4	114.536	H5	N3	H6	119.319
H7	N4	H8	119.319

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: QCISD(T)/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)