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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	-224.937208
Energy at 298.15K	-224.943435
HF Energy	-224.079508
Nuclear repulsion energy	123.642641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3696	3602
2	A	3583	3493
3	A	1826	1780
4	A	1634	1593
5	A	1193	1163
6	A	949	925
7	A	631	615
8	A	469	457
9	A	388	378
10	B	3695	3602
11	B	3581	3490
12	B	1641	1600
13	B	1422	1386
14	B	1069	1042
15	B	792	772
16	B	585	570
17	B	554	540
18	B	446	434

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	1.970	-0.072
H6	0.490	1.103	-1.496
H7	-0.248	-1.970	-0.072
H8	-0.490	-1.103	-1.496

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2150	1.3905	1.3905	1.9980	2.0397	1.9980	2.0397
O2	1.2150		2.2955	2.2955	2.4499	3.1035	2.4499	3.1035
N3	1.3905	2.2955		2.3217	1.0074	1.0077	3.1881	2.4777
N4	1.3905	2.2955	2.3217		3.1881	2.4777	1.0074	1.0077
H5	1.9980	2.4499	1.0074	3.1881		1.6850	3.9719	3.4673
H6	2.0397	3.1035	1.0077	2.4777	1.6850		3.4673	2.4146
H7	1.9980	2.4499	3.1881	1.0074	3.9719	3.4673		1.6850
H8	2.0397	3.1035	2.4777	1.0077	3.4673	2.4146	1.6850

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCSD(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	111.876	C1	N3	H6	115.617
C1	N4	H7	111.876	C1	N4	H8	115.617
O2	C1	N3	123.398	O2	C1	N4	123.398
N3	C1	N4	113.205	H5	N3	H6	113.481
H7	N4	H8	113.481

	hartrees
Energy at 0K	-224.935194
Energy at 298.15K	-224.941109
HF Energy	-224.077992
Nuclear repulsion energy	123.679581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3721	3627
2	A'	3604	3513
3	A'	1817	1771
4	A'	1648	1607
5	A'	1192	1162
6	A'	957	933
7	A'	777	758
8	A'	544	530
9	A'	500	488
10	A'	452	440
11	A"	3718	3625
12	A"	3596	3505
13	A"	1631	1590
14	A"	1426	1390
15	A"	1033	1007
16	A"	572	557
17	A"	460	449
18	A"	220	214

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.143	0.000
O2	0.045	1.359	0.000
N3	0.045	-0.608	1.165
N4	0.045	-0.608	-1.165
H5	-0.196	-0.072	1.981
H6	-0.332	-1.540	1.144
H7	-0.196	-0.072	-1.981
H8	-0.332	-1.540	-1.144

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2164	1.3863	1.3863	2.0036	2.0639	2.0036	2.0639
O2	1.2164		2.2860	2.2860	2.4560	3.1394	2.4560	3.1394
N3	1.3863	2.2860		2.3292	1.0060	1.0056	3.2003	2.5185
N4	1.3863	2.2860	2.3292		3.2003	2.5185	1.0060	1.0056
H5	2.0036	2.4560	1.0060	3.2003		1.6949	3.9625	3.4558
H6	2.0639	3.1394	1.0056	2.5185	1.6949		3.4558	2.2889
H7	2.0036	2.4560	3.2003	1.0060	3.9625	3.4558		1.6949
H8	2.0639	3.1394	2.5185	1.0056	3.4558	2.2889	1.6949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.790	C1	N3	H6	118.407
C1	N4	H7	112.790	C1	N4	H8	118.407
O2	C1	N3	122.746	O2	C1	N4	122.746
N3	C1	N4	114.297	H5	N3	H6	114.822
H7	N4	H8	114.822

	hartrees
Energy at 0K	-224.933505
Energy at 298.15K
HF Energy	-224.078255
Nuclear repulsion energy	123.963990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3792	3696
2	A₁	3657	3564
3	A₁	1806	1760
4	A₁	1628	1587
5	A₁	1146	1117
6	A₁	973	948
7	A₁	473	461
8	A₂	357	348
9	A₂	469i	457i
10	B₁	772	753
11	B₁	565	551
12	B₁	383i	374i
13	B₂	3790	3694
14	B₂	3649	3557
15	B₂	1627	1586
16	B₂	1435	1399
17	B₂	992	967
18	B₂	561	547

Atom	y (Å)	z (Å)
C1	0.000	0.144
O2	0.000	1.363
N3	1.156	-0.599
N4	-1.156	-0.599
H5	2.020	-0.093
H6	1.169	-1.599
H7	-2.020	-0.093
H8	-1.169	-1.599

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2192	1.3734	1.3734	2.0338	2.0987	2.0338	2.0987
O2	1.2192		2.2766	2.2766	2.4901	3.1845	2.4901	3.1845
N3	1.3734	2.2766		2.3110	1.0013	1.0008	3.2154	2.5307
N4	1.3734	2.2766	2.3110		3.2154	2.5307	1.0013	1.0008
H5	2.0338	2.4901	1.0013	3.2154		1.7297	4.0399	3.5266
H6	2.0987	3.1845	1.0008	2.5307	1.7297		3.5266	2.3380
H7	2.0338	2.4901	3.2154	1.0013	4.0399	3.5266		1.7297
H8	2.0987	3.1845	2.5307	1.0008	3.5266	2.3380	1.7297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.974	C1	N3	H6	123.490
C1	N4	H7	116.974	C1	N4	H8	123.490
O2	C1	N3	122.718	O2	C1	N4	122.718
N3	C1	N4	114.563	H5	N3	H6	119.536
H7	N4	H8	119.536

All results from a given calculation for NH2CONH2 (Urea)

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

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)