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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	-224.746653
Energy at 298.15K	-224.752857
HF Energy	-224.029530
Nuclear repulsion energy	123.062078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3701	36.96
2	A	3585	3585	3.94
3	A	1812	1812	439.36
4	A	1639	1639	1.67
5	A	1197	1197	7.09
6	A	958	958	9.38
7	A	606	606	94.91
8	A	475	475	2.83
9	A	379	379	74.03
10	B	3701	3701	25.47
11	B	3582	3582	43.67
12	B	1648	1648	170.46
13	B	1429	1429	193.35
14	B	1075	1075	25.83
15	B	789	789	75.70
16	B	583	583	141.50
17	B	550	550	151.70
18	B	438	438	58.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
O2	0.000	0.000	1.368
N3	0.000	1.167	-0.619
N4	0.000	-1.167	-0.619
H5	0.231	1.986	-0.069
H6	0.490	1.119	-1.505
H7	-0.231	-1.986	-0.069
H8	-0.490	-1.119	-1.505

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2226	1.3945	1.3945	2.0106	2.0529	2.0106	2.0529
O2	1.2226		2.3037	2.3037	2.4616	3.1215	2.4616	3.1215
N3	1.3945	2.3037		2.3334	1.0135	1.0137	3.2085	2.4998
N4	1.3945	2.3037	2.3334		3.2085	2.4998	1.0135	1.0137
H5	2.0106	2.4616	1.0135	3.2085		1.6976	3.9985	3.4960
H6	2.0529	3.1215	1.0137	2.4998	1.6976		3.4960	2.4424
H7	2.0106	2.4616	3.2085	1.0135	3.9985	3.4960		1.6976
H8	2.0529	3.1215	2.4998	1.0137	3.4960	2.4424	1.6976

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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	112.264	C1	N3	H6	116.062
C1	N4	H7	112.264	C1	N4	H8	116.062
O2	C1	N3	123.210	O2	C1	N4	123.210
N3	C1	N4	113.579	H5	N3	H6	113.741
H7	N4	H8	113.741

	hartrees
Energy at 0K	-224.744775
Energy at 298.15K	-224.750561
HF Energy	-224.028096
Nuclear repulsion energy	123.120975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3733	40.42
2	A'	3609	3609	7.03
3	A'	1799	1799	473.34
4	A'	1651	1651	12.57
5	A'	1189	1189	7.23
6	A'	967	967	13.39
7	A'	775	775	26.30
8	A'	531	531	49.55
9	A'	485	485	41.21
10	A'	424	424	287.90
11	A"	3730	3730	28.56
12	A"	3602	3602	49.31
13	A"	1641	1641	194.60
14	A"	1433	1433	193.00
15	A"	1039	1039	21.93
16	A"	574	574	28.02
17	A"	424	424	91.23
18	A"	182	182	28.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.141	0.000
O2	0.042	1.365	0.000
N3	0.042	-0.607	1.170
N4	0.042	-0.607	-1.170
H5	-0.180	-0.073	2.000
H6	-0.305	-1.557	1.159
H7	-0.180	-0.073	-2.000
H8	-0.305	-1.557	-1.159

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2244	1.3891	1.3891	2.0199	2.0797	2.0199	2.0797
O2	1.2244		2.2931	2.2931	2.4727	3.1625	2.4727	3.1625
N3	1.3891	2.2931		2.3399	1.0116	1.0113	3.2220	2.5389
N4	1.3891	2.2931	2.3399		3.2220	2.5389	1.0116	1.0113
H5	2.0199	2.4727	1.0116	3.2220		1.7107	3.9993	3.4922
H6	2.0797	3.1625	1.0113	2.5389	1.7107		3.4922	2.3177
H7	2.0199	2.4727	3.2220	1.0116	3.9993	3.4922		1.7107
H8	2.0797	3.1625	2.5389	1.0113	3.4922	2.3177	1.7107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.641	C1	N3	H6	119.251
C1	N4	H7	113.641	C1	N4	H8	119.251
O2	C1	N3	122.534	O2	C1	N4	122.534
N3	C1	N4	114.752	H5	N3	H6	115.494
H7	N4	H8	115.494

	hartrees
Energy at 0K	-224.743745
Energy at 298.15K
HF Energy	-224.028030
Nuclear repulsion energy	123.340227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3794	3794	60.54
2	A₁	3654	3654	9.12
3	A₁	1787	1787	535.24
4	A₁	1642	1642	0.30
5	A₁	1151	1151	2.02
6	A₁	981	981	13.06
7	A₁	478	478	2.49
8	A₂	369	369	0.00
9	A₂	411i	411i	0.00
10	B₁	776	776	3.66
11	B₁	565	565	8.42
12	B₁	325i	325i	439.57
13	B₂	3792	3792	36.98
14	B₂	3647	3647	78.74
15	B₂	1645	1645	268.56
16	B₂	1441	1441	217.31
17	B₂	1003	1003	14.13
18	B₂	564	564	15.10

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2269	1.3787	1.3787	2.0456	2.1078	2.0456	2.1078
O2	1.2269		2.2858	2.2858	2.5021	3.1997	2.5021	3.1997
N3	1.3787	2.2858		2.3251	1.0075	1.0070	3.2350	2.5476
N4	1.3787	2.2858	2.3251		3.2350	2.5476	1.0075	1.0070
H5	2.0456	2.5021	1.0075	3.2350		1.7398	4.0646	3.5497
H6	2.1078	3.1997	1.0070	2.5476	1.7398		3.5497	2.3554
H7	2.0456	2.5021	3.2350	1.0075	4.0646	3.5497		1.7398
H8	2.1078	3.1997	2.5476	1.0070	3.5497	2.3554	1.7398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.161	C1	N3	H6	123.385
C1	N4	H7	117.161	C1	N4	H8	123.385
O2	C1	N3	122.523	O2	C1	N4	122.523
N3	C1	N4	114.954	H5	N3	H6	119.454
H7	N4	H8	119.454

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)