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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	-224.713095
Energy at 298.15K	-224.719366
HF Energy	-224.007431
Nuclear repulsion energy	122.667733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3675	3546
2	A	3559	3435
3	A	1831	1767
4	A	1623	1567
5	A	1196	1154
6	A	942	909
7	A	703	678
8	A	469	453
9	A	397	383
10	B	3675	3546
11	B	3558	3433
12	B	1635	1578
13	B	1418	1368
14	B	1077	1039
15	B	809	780
16	B	599	578
17	B	555	536
18	B	435	420

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.152
O2	0.000	0.000	1.376
N3	0.000	1.166	-0.630
N4	0.000	-1.166	-0.630
H5	0.282	1.970	-0.071
H6	0.559	1.087	-1.479
H7	-0.282	-1.970	-0.071
H8	-0.559	-1.087	-1.479

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2239	1.4040	1.4040	2.0026	2.0380	2.0026	2.0380
O2	1.2239		2.3202	2.3202	2.4607	3.1052	2.4607	3.1052
N3	1.4040	2.3202		2.3322	1.0188	1.0192	3.1979	2.4718
N4	1.4040	2.3202	2.3322		3.1979	2.4718	1.0188	1.0192
H5	2.0026	2.4607	1.0188	3.1979		1.6842	3.9802	3.4690
H6	2.0380	3.1052	1.0192	2.4718	1.6842		3.4690	2.4450
H7	2.0026	2.4607	3.1979	1.0188	3.9802	3.4690		1.6842
H8	2.0380	3.1052	2.4718	1.0192	3.4690	2.4450	1.6842

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP4=FULL/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
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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	110.482	C1	N3	H6	113.542
C1	N4	H7	110.482	C1	N4	H8	113.542
O2	C1	N3	123.847	O2	C1	N4	123.847
N3	C1	N4	112.307	H5	N3	H6	111.456
H7	N4	H8	111.456

	hartrees
Energy at 0K	-224.710210
Energy at 298.15K	-224.716218
HF Energy	-224.005076
Nuclear repulsion energy	122.673380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3698	3569
2	A'	3579	3454
3	A'	1825	1761
4	A'	1639	1582
5	A'	1195	1154
6	A'	950	917
7	A'	781	754
8	A'	586	566
9	A'	505	488
10	A'	449	433
11	A"	3695	3566
12	A"	3571	3447
13	A"	1624	1567
14	A"	1420	1371
15	A"	1041	1004
16	A"	576	556
17	A"	523	505
18	A"	233	225

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.147	0.000
O2	0.054	1.371	0.000
N3	0.054	-0.619	1.171
N4	0.054	-0.619	-1.171
H5	-0.222	-0.069	1.981
H6	-0.409	-1.524	1.139
H7	-0.222	-0.069	-1.981
H8	-0.409	-1.524	-1.139

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2249	1.4005	1.4005	2.0067	2.0657	2.0067	2.0657
O2	1.2249		2.3097	2.3097	2.4648	3.1457	2.4648	3.1457
N3	1.4005	2.3097		2.3429	1.0174	1.0172	3.2124	2.5240
N4	1.4005	2.3097	2.3429		3.2124	2.5240	1.0174	1.0172
H5	2.0067	2.4648	1.0174	3.2124		1.6923	3.9627	3.4480
H6	2.0657	3.1457	1.0172	2.5240	1.6923		3.4480	2.2774
H7	2.0067	2.4648	3.2124	1.0174	3.9627	3.4480		1.6923
H8	2.0657	3.1457	2.5240	1.0172	3.4480	2.2774	1.6923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.189	C1	N3	H6	116.494
C1	N4	H7	111.189	C1	N4	H8	116.494
O2	C1	N3	123.082	O2	C1	N4	123.082
N3	C1	N4	113.534	H5	N3	H6	112.557
H7	N4	H8	112.557

	hartrees
Energy at 0K	-224.706771
Energy at 298.15K
HF Energy	-224.005039
Nuclear repulsion energy	123.047261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3795	3663
2	A₁	3650	3522
3	A₁	1820	1756
4	A₁	1611	1555
5	A₁	1134	1095
6	A₁	974	940
7	A₁	474	458
8	A₂	366	353
9	A₂	524i	506i
10	B₁	763	737
11	B₁	569	550
12	B₁	452i	437i
13	B₂	3793	3661
14	B₂	3643	3515
15	B₂	1619	1563
16	B₂	1432	1382
17	B₂	983	949
18	B₂	555	536

Atom	y (Å)	z (Å)
C1	0.000	0.149
O2	0.000	1.377
N3	1.159	-0.605
N4	-1.159	-0.605
H5	2.035	-0.100
H6	1.172	-1.615
H7	-2.035	-0.100
H8	-1.172	-1.615

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2281	1.3830	1.3830	2.0500	2.1180	2.0500	2.1180
O2	1.2281		2.2962	2.2962	2.5144	3.2135	2.5144	3.2135
N3	1.3830	2.2962		2.3187	1.0107	1.0101	3.2339	2.5411
N4	1.3830	2.2962	2.3187		3.2339	2.5411	1.0107	1.0101
H5	2.0500	2.5144	1.0107	3.2339		1.7433	4.0697	3.5470
H6	2.1180	3.2135	1.0101	2.5411	1.7433		3.5470	2.3447
H7	2.0500	2.5144	3.2339	1.0107	4.0697	3.5470		1.7433
H8	2.1180	3.2135	2.5411	1.0101	3.5470	2.3447	1.7433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.983	C1	N3	H6	123.776
C1	N4	H7	116.983	C1	N4	H8	123.776
O2	C1	N3	123.038	O2	C1	N4	123.038
N3	C1	N4	113.924	H5	N3	H6	119.241
H7	N4	H8	119.241

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)