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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	3	no	C2V	¹A₁

	hartrees
Energy at 0K	-224.665304
Energy at 298.15K	-224.671576
HF Energy	-223.980478
Nuclear repulsion energy	122.853680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3669	3528
2	A	3555	3419
3	A	1836	1765
4	A	1673	1608
5	A	1209	1163
6	A	953	916
7	A	695	668
8	A	473	455
9	A	408	392
10	B	3668	3528
11	B	3553	3417
12	B	1680	1616
13	B	1443	1388
14	B	1090	1048
15	B	799	769
16	B	607	583
17	B	557	536
18	B	451	433

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.375
N3	0.000	1.163	-0.626
N4	0.000	-1.163	-0.626
H5	0.233	1.979	-0.068
H6	0.530	1.113	-1.491
H7	-0.233	-1.979	-0.068
H8	-0.530	-1.113	-1.491

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2282	1.3961	1.3961	2.0045	2.0495	2.0045	2.0495
O2	1.2282		2.3138	2.3138	2.4603	3.1196	2.4603	3.1196
N3	1.3961	2.3138		2.3264	1.0156	1.0161	3.2001	2.4919
N4	1.3961	2.3138	2.3264		3.2001	2.4919	1.0156	1.0161
H5	2.0045	2.4603	1.0156	3.2001		1.6924	3.9860	3.4883
H6	2.0495	3.1196	1.0161	2.4919	1.6924		3.4883	2.4647
H7	2.0045	2.4603	3.2001	1.0156	3.9860	3.4883		1.6924
H8	2.0495	3.1196	2.4919	1.0161	3.4883	2.4647	1.6924

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP4=FULL/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
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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	111.464	C1	N3	H6	115.451
C1	N4	H7	111.464	C1	N4	H8	115.451
O2	C1	N3	123.573	O2	C1	N4	123.573
N3	C1	N4	112.854	H5	N3	H6	112.822
H7	N4	H8	112.822

	hartrees
Energy at 0K	-224.660357
Energy at 298.15K
HF Energy	-223.978668
Nuclear repulsion energy	123.178659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3765	3621
2	A₁	3635	3496
3	A₁	1825	1755
4	A₁	1656	1593
5	A₁	1157	1112
6	A₁	979	942
7	A₁	479	461
8	A₂	369	355
9	A₂	509i	489i
10	B₁	752	723
11	B₁	576	554
12	B₁	412i	396i
13	B₂	3763	3619
14	B₂	3627	3488
15	B₂	1654	1590
16	B₂	1456	1400
17	B₂	1002	964
18	B₂	553	532

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.375
N3	1.159	-0.603
N4	-1.159	-0.603
H5	2.031	-0.095
H6	1.183	-1.612
H7	-2.031	-0.095
H8	-1.183	-1.612

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2316	1.3783	1.3783	2.0446	2.1167	2.0446	2.1167
O2	1.2316		2.2924	2.2924	2.5069	3.2127	2.5069	3.2127
N3	1.3783	2.2924		2.3172	1.0092	1.0092	3.2294	2.5495
N4	1.3783	2.2924	2.3172		3.2294	2.5495	1.0092	1.0092
H5	2.0446	2.5069	1.0092	3.2294		1.7378	4.0612	3.5534
H6	2.1167	3.2127	1.0092	2.5495	1.7378		3.5534	2.3655
H7	2.0446	2.5069	3.2294	1.0092	4.0612	3.5534		1.7378
H8	2.1167	3.2127	2.5495	1.0092	3.5534	2.3655	1.7378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.983	C1	N3	H6	124.165
C1	N4	H7	116.983	C1	N4	H8	124.165
O2	C1	N3	122.794	O2	C1	N4	122.794
N3	C1	N4	114.413	H5	N3	H6	118.852
H7	N4	H8	118.852

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP4=FULL/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)