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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	-224.276923
Energy at 298.15K	-224.282839
HF Energy	-223.888040
Nuclear repulsion energy	122.754690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3849	3610	51.42
2	A	3718	3487	11.07
3	A	1796	1684	382.15
4	A	1738	1630	77.19
5	A	1203	1128	6.18
6	A	1002	939	7.20
7	A	510	478	1.30
8	A	493	462	8.22
9	A	179	168	34.12
10	B	3847	3608	34.25
11	B	3709	3478	71.52
12	B	1738	1630	221.13
13	B	1517	1422	310.24
14	B	1082	1014	14.05
15	B	768	720	159.40
16	B	582	546	179.95
17	B	577	541	44.87
18	B	456	428	582.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.133
O2	0.000	0.000	1.383
N3	0.000	1.165	-0.606
N4	0.000	-1.165	-0.606
H5	0.015	2.028	-0.097
H6	0.180	1.188	-1.592
H7	-0.015	-2.028	-0.097
H8	-0.180	-1.188	-1.592

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2501	1.3795	1.3795	2.0414	2.1021	2.0414	2.1021
O2	1.2501		2.3052	2.3052	2.5108	3.2086	2.5108	3.2086
N3	1.3795	2.3052		2.3295	1.0028	1.0025	3.2336	2.5569
N4	1.3795	2.3052	2.3295		3.2336	2.5569	1.0028	1.0025
H5	2.0414	2.5108	1.0028	3.2336		1.7236	4.0568	3.5520
H6	2.1021	3.2086	1.0025	2.5569	1.7236		3.5520	2.4021
H7	2.0414	2.5108	3.2336	1.0028	4.0568	3.5520		1.7236
H8	2.1021	3.2086	2.5569	1.0025	3.5520	2.4021	1.7236

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CISD/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	117.056	C1	N3	H6	123.108
C1	N4	H7	117.056	C1	N4	H8	123.108
O2	C1	N3	122.398	O2	C1	N4	122.398
N3	C1	N4	115.203	H5	N3	H6	118.526
H7	N4	H8	118.526

	hartrees
Energy at 0K	-224.276888
Energy at 298.15K
HF Energy	-223.888458
Nuclear repulsion energy	122.767257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3855	3615	53.02
2	A'	3723	3492	11.90
3	A'	1793	1682	381.88
4	A'	1736	1628	87.98
5	A'	1200	1125	6.03
6	A'	1003	941	7.22
7	A'	764	716	133.89
8	A'	580	544	142.79
9	A'	497	466	2.80
10	A'	435	408	714.93
11	A"	3852	3612	35.36
12	A"	3714	3483	73.29
13	A"	1736	1628	225.11
14	A"	1518	1424	315.03
15	A"	1071	1004	11.82
16	A"	577	541	16.82
17	A"	484	454	0.00
18	A"	130i	122i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
O2	-0.001	1.383	0.000
N3	0.000	-0.604	1.165
N4	0.000	-0.604	-1.165
H5	-0.000	-0.097	2.030
H6	0.002	-1.605	1.192
H7	-0.000	-0.097	-2.030
H8	0.002	-1.605	-1.192

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2509	1.3782	1.3782	2.0431	2.1075	2.0431	2.1075
O2	1.2509		2.3034	2.3034	2.5125	3.2177	2.5125	3.2177
N3	1.3782	2.3034		2.3304	1.0024	1.0020	3.2353	2.5616
N4	1.3782	2.3034	2.3304		3.2353	2.5616	1.0024	1.0020
H5	2.0431	2.5125	1.0024	3.2353		1.7253	4.0603	3.5581
H6	2.1075	3.2177	1.0020	2.5616	1.7253		3.5581	2.3849
H7	2.0431	2.5125	3.2353	1.0024	4.0603	3.5581		1.7253
H8	2.1075	3.2177	2.5616	1.0020	3.5581	2.3849	1.7253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.362	C1	N3	H6	123.835
C1	N4	H7	117.362	C1	N4	H8	123.835
O2	C1	N3	122.278	O2	C1	N4	122.278
N3	C1	N4	115.443	H5	N3	H6	118.802
H7	N4	H8	118.802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3855	3615	53.00
2	A₁	3723	3491	11.91
3	A₁	1794	1682	385.80
4	A₁	1737	1629	84.21
5	A₁	1200	1126	5.98
6	A₁	1003	941	7.27
7	A₁	497	466	2.78
8	A₂	484	454	0.00
9	A₂	130i	122i	0.00
10	B₁	764	716	133.83
11	B₁	580	544	139.48
12	B₁	435	408	718.44
13	B₂	3852	3612	35.52
14	B₂	3713	3482	73.14
15	B₂	1736	1628	224.82
16	B₂	1518	1423	314.96
17	B₂	1071	1004	11.93
18	B₂	577	541	16.83

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2507	1.3783	1.3783	2.0432	2.1073	2.0432	2.1073
O2	1.2507		2.3034	2.3034	2.5125	3.2174	2.5125	3.2174
N3	1.3783	2.3034		2.3306	1.0024	1.0021	3.2354	2.5612
N4	1.3783	2.3034	2.3306		3.2354	2.5612	1.0024	1.0021
H5	2.0432	2.5125	1.0024	3.2354		1.7257	4.0605	3.5577
H6	2.1073	3.2174	1.0021	2.5612	1.7257		3.5577	2.3837
H7	2.0432	2.5125	3.2354	1.0024	4.0605	3.5577		1.7257
H8	2.1073	3.2174	2.5612	1.0021	3.5577	2.3837	1.7257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.358	C1	N3	H6	123.800
C1	N4	H7	117.358	C1	N4	H8	123.800
O2	C1	N3	122.281	O2	C1	N4	122.281
N3	C1	N4	115.438	H5	N3	H6	118.842
H7	N4	H8	118.842

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)