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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	-224.938246
Energy at 298.15K	-224.944471
HF Energy	-224.079400
Nuclear repulsion energy	123.602388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3694	3504
2	A	3581	3397
3	A	1822	1728
4	A	1633	1549
5	A	1192	1131
6	A	947	899
7	A	631	599
8	A	468	444
9	A	388	368
10	B	3693	3503
11	B	3579	3395
12	B	1640	1556
13	B	1420	1347
14	B	1068	1013
15	B	791	750
16	B	584	554
17	B	553	524
18	B	446	423

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.363
N3	0.000	1.161	-0.618
N4	0.000	-1.161	-0.618
H5	0.248	1.971	-0.072
H6	0.491	1.103	-1.496
H7	-0.248	-1.971	-0.072
H8	-0.491	-1.103	-1.496

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2157	1.3909	1.3909	1.9981	2.0399	1.9981	2.0399
O2	1.2157		2.2966	2.2966	2.4503	3.1043	2.4503	3.1043
N3	1.3909	2.2966		2.3220	1.0076	1.0078	3.1885	2.4779
N4	1.3909	2.2966	2.3220		3.1885	2.4779	1.0076	1.0078
H5	1.9981	2.4503	1.0076	3.1885		1.6853	3.9721	3.4676
H6	2.0399	3.1043	1.0078	2.4779	1.6853		3.4676	2.4158
H7	1.9981	2.4503	3.1885	1.0076	3.9721	3.4676		1.6853
H8	2.0399	3.1043	2.4779	1.0078	3.4676	2.4158	1.6853

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: QCISD(T)/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	111.844	C1	N3	H6	115.598
C1	N4	H7	111.844	C1	N4	H8	115.598
O2	C1	N3	123.410	O2	C1	N4	123.410
N3	C1	N4	113.179	H5	N3	H6	113.484
H7	N4	H8	113.484

	hartrees
Energy at 0K	-224.936234
Energy at 298.15K	-224.942153
HF Energy	-224.077885
Nuclear repulsion energy	123.637621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3719	3528
2	A'	3602	3417
3	A'	1813	1720
4	A'	1648	1563
5	A'	1191	1130
6	A'	955	906
7	A'	776	736
8	A'	544	516
9	A'	500	474
10	A'	453	430
11	A"	3716	3525
12	A"	3594	3410
13	A"	1631	1547
14	A"	1424	1351
15	A"	1032	979
16	A"	571	542
17	A"	462	438
18	A"	223	211

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.143	0.000
O2	0.045	1.360	0.000
N3	0.045	-0.608	1.165
N4	0.045	-0.608	-1.165
H5	-0.196	-0.072	1.981
H6	-0.334	-1.540	1.145
H7	-0.196	-0.072	-1.981
H8	-0.334	-1.540	-1.145

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2171	1.3868	1.3868	2.0038	2.0642	2.0038	2.0642
O2	1.2171		2.2870	2.2870	2.4566	3.1402	2.4566	3.1402
N3	1.3868	2.2870		2.3299	1.0061	1.0058	3.2008	2.5191
N4	1.3868	2.2870	2.3299		3.2008	2.5191	1.0061	1.0058
H5	2.0038	2.4566	1.0061	3.2008		1.6949	3.9629	3.4562
H6	2.0642	3.1402	1.0058	2.5191	1.6949		3.4562	2.2894
H7	2.0038	2.4566	3.2008	1.0061	3.9629	3.4562		1.6949
H8	2.0642	3.1402	2.5191	1.0058	3.4562	2.2894	1.6949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.767	C1	N3	H6	118.390
C1	N4	H7	112.767	C1	N4	H8	118.390
O2	C1	N3	122.750	O2	C1	N4	122.750
N3	C1	N4	114.289	H5	N3	H6	114.801
H7	N4	H8	114.801

	hartrees
Energy at 0K	-224.934524
Energy at 298.15K
HF Energy	-224.078164
Nuclear repulsion energy	123.925852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3790	3595
2	A₁	3655	3467
3	A₁	1801	1709
4	A₁	1627	1543
5	A₁	1144	1085
6	A₁	971	921
7	A₁	473	448
8	A₂	357	338
9	A₂	469i	445i
10	B₁	771	731
11	B₁	565	536
12	B₁	385i	365i
13	B₂	3788	3593
14	B₂	3647	3459
15	B₂	1626	1542
16	B₂	1433	1359
17	B₂	990	939
18	B₂	560	531

Atom	y (Å)	z (Å)
C1	0.000	0.144
O2	0.000	1.364
N3	1.156	-0.599
N4	-1.156	-0.599
H5	2.020	-0.094
H6	1.169	-1.600
H7	-2.020	-0.094
H8	-1.169	-1.600

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2199	1.3737	1.3737	2.0341	2.0992	2.0341	2.0992
O2	1.2199		2.2775	2.2775	2.4909	3.1856	2.4909	3.1856
N3	1.3737	2.2775		2.3115	1.0013	1.0009	3.2159	2.5313
N4	1.3737	2.2775	2.3115		3.2159	2.5313	1.0013	1.0009
H5	2.0341	2.4909	1.0013	3.2159		1.7299	4.0404	3.5272
H6	2.0992	3.1856	1.0009	2.5313	1.7299		3.5272	2.3386
H7	2.0341	2.4909	3.2159	1.0013	4.0404	3.5272		1.7299
H8	2.0992	3.1856	2.5313	1.0009	3.5272	2.3386	1.7299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.970	C1	N3	H6	123.498
C1	N4	H7	116.970	C1	N4	H8	123.498
O2	C1	N3	122.721	O2	C1	N4	122.721
N3	C1	N4	114.557	H5	N3	H6	119.532
H7	N4	H8	119.532

All results from a given calculation for NH2CONH2 (Urea)

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

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)