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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	-224.649101
Energy at 298.15K	-224.655374
HF Energy	-223.980746
Nuclear repulsion energy	122.922905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3662	3513
2	A	3551	3406
3	A	1851	1775
4	A	1672	1604
5	A	1214	1165
6	A	958	919
7	A	696	667
8	A	472	453
9	A	406	389
10	B	3662	3513
11	B	3548	3404
12	B	1680	1612
13	B	1449	1390
14	B	1095	1050
15	B	801	769
16	B	607	582
17	B	560	537
18	B	447	429

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.371
N3	0.000	1.164	-0.625
N4	0.000	-1.164	-0.625
H5	0.232	1.979	-0.064
H6	0.533	1.115	-1.489
H7	-0.232	-1.979	-0.064
H8	-0.533	-1.115	-1.489

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2254	1.3962	1.3962	2.0039	2.0490	2.0039	2.0490
O2	1.2254		2.3108	2.3108	2.4561	3.1155	2.4561	3.1155
N3	1.3962	2.3108		2.3286	1.0159	1.0163	3.2016	2.4948
N4	1.3962	2.3108	2.3286		3.2016	2.4948	1.0159	1.0163
H5	2.0039	2.4561	1.0159	3.2016		1.6933	3.9857	3.4909
H6	2.0490	3.1155	1.0163	2.4948	1.6933		3.4909	2.4709
H7	2.0039	2.4561	3.2016	1.0159	3.9857	3.4909		1.6933
H8	2.0490	3.1155	2.4948	1.0163	3.4909	2.4709	1.6933

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: QCISD(T)/6-31G*

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	111.381	C1	N3	H6	115.370
C1	N4	H7	111.381	C1	N4	H8	115.370
O2	C1	N3	123.498	O2	C1	N4	123.498
N3	C1	N4	113.003	H5	N3	H6	112.861
H7	N4	H8	112.861

	hartrees
Energy at 0K	-224.646136
Energy at 298.15K	-224.652076
HF Energy	-223.978425
Nuclear repulsion energy	122.961975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3688	3538
2	A'	3574	3429
3	A'	1842	1767
4	A'	1684	1616
5	A'	1212	1163
6	A'	965	926
7	A'	767	736
8	A'	572	548
9	A'	514	493
10	A'	458	439
11	A"	3686	3536
12	A"	3566	3421
13	A"	1669	1601
14	A"	1452	1393
15	A"	1055	1012
16	A"	572	549
17	A"	495	475
18	A"	218	209

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.141	0.000
O2	0.047	1.367	0.000
N3	0.047	-0.612	1.169
N4	0.047	-0.612	-1.169
H5	-0.187	-0.065	1.991
H6	-0.354	-1.543	1.162
H7	-0.187	-0.065	-1.991
H8	-0.354	-1.543	-1.162

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2267	1.3915	1.3915	2.0106	2.0780	2.0106	2.0780
O2	1.2267		2.2988	2.2988	2.4633	3.1596	2.4633	3.1596
N3	1.3915	2.2988		2.3390	1.0141	1.0143	3.2157	2.5425
N4	1.3915	2.2988	2.3390		3.2157	2.5425	1.0141	1.0143
H5	2.0106	2.4633	1.0141	3.2157		1.7032	3.9812	3.4861
H6	2.0780	3.1596	1.0143	2.5425	1.7032		3.4861	2.3240
H7	2.0106	2.4633	3.2157	1.0141	3.9812	3.4861		1.7032
H8	2.0780	3.1596	2.5425	1.0143	3.4861	2.3240	1.7032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.452	C1	N3	H6	118.643
C1	N4	H7	112.452	C1	N4	H8	118.643
O2	C1	N3	122.676	O2	C1	N4	122.676
N3	C1	N4	114.374	H5	N3	H6	114.211
H7	N4	H8	114.211

	hartrees
Energy at 0K	-224.643993
Energy at 298.15K
HF Energy	-223.978920
Nuclear repulsion energy	123.250935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3760	3607
2	A₁	3632	3484
3	A₁	1833	1758
4	A₁	1655	1588
5	A₁	1161	1114
6	A₁	984	944
7	A₁	479	460
8	A₂	367	352
9	A₂	513i	492i
10	B₁	751	720
11	B₁	574	550
12	B₁	418i	401i
13	B₂	3758	3605
14	B₂	3624	3477
15	B₂	1653	1586
16	B₂	1461	1401
17	B₂	1006	965
18	B₂	557	534

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.372
N3	1.159	-0.602
N4	-1.159	-0.602
H5	2.031	-0.092
H6	1.184	-1.611
H7	-2.031	-0.092
H8	-1.184	-1.611

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2293	1.3781	1.3781	2.0441	2.1160	2.0441	2.1160
O2	1.2293		2.2895	2.2895	2.5035	3.2095	2.5035	3.2095
N3	1.3781	2.2895		2.3189	1.0094	1.0094	3.2305	2.5511
N4	1.3781	2.2895	2.3189		3.2305	2.5511	1.0094	1.0094
H5	2.0441	2.5035	1.0094	3.2305		1.7391	4.0611	3.5550
H6	2.1160	3.2095	1.0094	2.5511	1.7391		3.5550	2.3672
H7	2.0441	2.5035	3.2305	1.0094	4.0611	3.5550		1.7391
H8	2.1160	3.2095	2.5511	1.0094	3.5550	2.3672	1.7391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.939	C1	N3	H6	124.092
C1	N4	H7	116.939	C1	N4	H8	124.092
O2	C1	N3	122.720	O2	C1	N4	122.720
N3	C1	N4	114.560	H5	N3	H6	118.970
H7	N4	H8	118.970

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: QCISD(T)/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)