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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	-223.190448
Energy at 298.15K	-223.196454
HF Energy	-222.729136
Nuclear repulsion energy	121.417253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3643	3566
2	A	3517	3442
3	A	1745	1708
4	A	1689	1653
5	A	1169	1144
6	A	905	885
7	A	526	515
8	A	477	466
9	A	347	340
10	B	3642	3565
11	B	3512	3438
12	B	1693	1657
13	B	1387	1357
14	B	1044	1022
15	B	747	731
16	B	570	558
17	B	545	533
18	B	387	378

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.154
O2	0.000	0.000	1.407
N3	0.000	1.166	-0.631
N4	0.000	-1.166	-0.631
H5	0.080	2.035	-0.113
H6	0.416	1.146	-1.557
H7	-0.080	-2.035	-0.113
H8	-0.416	-1.146	-1.557

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2526	1.4059	1.4059	2.0536	2.1012	2.0536	2.1012
O2	1.2526		2.3482	2.3482	2.5406	3.2051	2.5406	3.2051
N3	1.4059	2.3482		2.3318	1.0150	1.0153	3.2432	2.5245
N4	1.4059	2.3482	2.3318		3.2432	2.5245	1.0150	1.0153
H5	2.0536	2.5406	1.0150	3.2432		1.7294	4.0723	3.5280
H6	2.1012	3.2051	1.0153	2.5245	1.7294		3.5280	2.4373
H7	2.0536	2.5406	3.2432	1.0150	4.0723	3.5280		1.7294
H8	2.1012	3.2051	2.5245	1.0153	3.5280	2.4373	1.7294

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP4=FULL/3-21G

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	115.090	C1	N3	H6	119.544
C1	N4	H7	115.090	C1	N4	H8	119.544
O2	C1	N3	123.975	O2	C1	N4	123.975
N3	C1	N4	112.049	H5	N3	H6	116.812
H7	N4	H8	116.812

	hartrees
Energy at 0K	-223.189556
Energy at 298.15K
HF Energy	-222.731659
Nuclear repulsion energy	121.633330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3689	3611
2	A'	3557	3481
3	A'	1741	1705
4	A'	1688	1652
5	A'	1151	1126
6	A'	917	898
7	A'	752	736
8	A'	568	556
9	A'	484	474
10	A'	291	285
11	A"	3686	3608
12	A"	3549	3474
13	A"	1682	1647
14	A"	1390	1360
15	A"	989	968
16	A"	549	538
17	A"	411	402
18	A"	285i	279i

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.150	0.000
O2	0.003	1.405	0.000
N3	-0.000	-0.617	1.167
N4	-0.000	-0.617	-1.167
H5	-0.001	-0.119	2.047
H6	-0.005	-1.629	1.176
H7	-0.001	-0.119	-2.047
H8	-0.005	-1.629	-1.176

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2548	1.3965	1.3965	2.0644	2.1328	2.0644	2.1328
O2	1.2548		2.3348	2.3348	2.5518	3.2540	2.5518	3.2540
N3	1.3965	2.3348		2.3331	1.0115	1.0116	3.2517	2.5516
N4	1.3965	2.3348	2.3331		3.2517	2.5516	1.0115	1.0116
H5	2.0644	2.5518	1.0115	3.2517		1.7431	4.0935	3.5590
H6	2.1328	3.2540	1.0116	2.5516	1.7431		3.5590	2.3520
H7	2.0644	2.5518	3.2517	1.0115	4.0935	3.5590		1.7431
H8	2.1328	3.2540	2.5516	1.0116	3.5590	2.3520	1.7431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.131	C1	N3	H6	123.881
C1	N4	H7	117.131	C1	N4	H8	123.881
O2	C1	N3	123.348	O2	C1	N4	123.348
N3	C1	N4	113.304	H5	N3	H6	118.987
H7	N4	H8	118.987

	hartrees
Energy at 0K	-223.189557
Energy at 298.15K
HF Energy	-222.731667
Nuclear repulsion energy	121.633464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3689	3611
2	A₁	3557	3481
3	A₁	1742	1705
4	A₁	1688	1652
5	A₁	1151	1127
6	A₁	917	898
7	A₁	484	474
8	A₂	414	405
9	A₂	287i	281i
10	B₁	752	736
11	B₁	569	557
12	B₁	288	282
13	B₂	3686	3608
14	B₂	3549	3474
15	B₂	1682	1646
16	B₂	1390	1360
17	B₂	989	968
18	B₂	550	538

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2546	1.3966	1.3966	2.0639	2.1330	2.0639	2.1330
O2	1.2546		2.3346	2.3346	2.5505	3.2538	2.5505	3.2538
N3	1.3966	2.3346		2.3338	1.0116	1.0115	3.2520	2.5527
N4	1.3966	2.3346	2.3338		3.2520	2.5527	1.0116	1.0115
H5	2.0639	2.5505	1.0116	3.2520		1.7436	4.0929	3.5600
H6	2.1330	3.2538	1.0115	2.5527	1.7436		3.5600	2.3538
H7	2.0639	2.5505	3.2520	1.0116	4.0929	3.5600		1.7436
H8	2.1330	3.2538	2.5527	1.0115	3.5600	2.3538	1.7436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.064	C1	N3	H6	123.897
C1	N4	H7	117.064	C1	N4	H8	123.897
O2	C1	N3	123.331	O2	C1	N4	123.331
N3	C1	N4	113.337	H5	N3	H6	119.039
H7	N4	H8	119.039

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP4=FULL/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)