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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	-224.738700
Energy at 298.15K	-224.744895
HF Energy	-224.029034
Nuclear repulsion energy	122.879146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3578	34.66
2	A	3577	3465	3.44
3	A	1794	1738	419.89
4	A	1635	1584	3.14
5	A	1193	1156	7.63
6	A	952	923	8.76
7	A	609	590	94.64
8	A	473	458	2.74
9	A	378	366	72.10
10	B	3693	3577	25.90
11	B	3574	3462	40.60
12	B	1644	1593	164.74
13	B	1423	1378	191.02
14	B	1072	1039	27.18
15	B	783	759	78.44
16	B	581	563	159.21
17	B	548	531	132.59
18	B	438	424	53.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
O2	0.000	0.000	1.370
N3	0.000	1.168	-0.620
N4	0.000	-1.168	-0.620
H5	0.235	1.987	-0.069
H6	0.491	1.119	-1.506
H7	-0.235	-1.987	-0.069
H8	-0.491	-1.119	-1.506

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2253	1.3964	1.3964	2.0122	2.0546	2.0122	2.0546
O2	1.2253		2.3078	2.3078	2.4647	3.1256	2.4647	3.1256
N3	1.3964	2.3078		2.3365	1.0144	1.0147	3.2115	2.5020
N4	1.3964	2.3078	2.3365		3.2115	2.5020	1.0144	1.0147
H5	2.0122	2.4647	1.0144	3.2115		1.6985	4.0015	3.4989
H6	2.0546	3.1256	1.0147	2.5020	1.6985		3.4989	2.4447
H7	2.0122	2.4647	3.2115	1.0144	4.0015	3.4989		1.6985
H8	2.0546	3.1256	2.5020	1.0147	3.4989	2.4447	1.6985

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: QCISD/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
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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	112.191	C1	N3	H6	115.984
C1	N4	H7	112.191	C1	N4	H8	115.984
O2	C1	N3	123.214	O2	C1	N4	123.214
N3	C1	N4	113.571	H5	N3	H6	113.662
H7	N4	H8	113.662

	hartrees
Energy at 0K	-224.736822
Energy at 298.15K	-224.742623
HF Energy	-224.027588
Nuclear repulsion energy	122.935665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3607	37.39
2	A'	3600	3488	6.30
3	A'	1782	1727	451.36
4	A'	1647	1595	13.64
5	A'	1185	1148	7.81
6	A'	961	931	12.94
7	A'	769	745	27.18
8	A'	530	513	55.57
9	A'	484	469	50.55
10	A'	430	417	265.31
11	A"	3721	3605	29.34
12	A"	3593	3480	45.19
13	A"	1637	1585	185.97
14	A"	1427	1382	191.69
15	A"	1036	1004	23.43
16	A"	570	552	28.90
17	A"	428	415	95.43
18	A"	191	185	25.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.141	0.000
O2	0.042	1.367	0.000
N3	0.042	-0.609	1.172
N4	0.042	-0.609	-1.172
H5	-0.183	-0.073	2.001
H6	-0.310	-1.558	1.159
H7	-0.183	-0.073	-2.001
H8	-0.310	-1.558	-1.159

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2270	1.3912	1.3912	2.0211	2.0810	2.0211	2.0810
O2	1.2270		2.2973	2.2973	2.4754	3.1660	2.4754	3.1660
N3	1.3912	2.2973		2.3431	1.0125	1.0124	3.2250	2.5412
N4	1.3912	2.2973	2.3431		3.2250	2.5412	1.0125	1.0124
H5	2.0211	2.4754	1.0125	3.2250		1.7112	4.0012	3.4937
H6	2.0810	3.1660	1.0124	2.5412	1.7112		3.4937	2.3187
H7	2.0211	2.4754	3.2250	1.0125	4.0012	3.4937		1.7112
H8	2.0810	3.1660	2.5412	1.0124	3.4937	2.3187	1.7112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.517	C1	N3	H6	119.108
C1	N4	H7	113.517	C1	N4	H8	119.108
O2	C1	N3	122.543	O2	C1	N4	122.543
N3	C1	N4	114.724	H5	N3	H6	115.357
H7	N4	H8	115.357

	hartrees
Energy at 0K	-224.735709
Energy at 298.15K
HF Energy	-224.027572
Nuclear repulsion energy	123.165524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3787	3669	57.05
2	A₁	3647	3533	8.19
3	A₁	1770	1715	511.17
4	A₁	1638	1586	1.59
5	A₁	1147	1111	2.22
6	A₁	976	946	12.66
7	A₁	476	461	2.43
8	A₂	368	356	0.00
9	A₂	415i	402i	0.00
10	B₁	769	745	3.24
11	B₁	564	547	8.29
12	B₁	333i	322i	436.92
13	B₂	3785	3666	38.66
14	B₂	3640	3526	73.96
15	B₂	1641	1589	260.21
16	B₂	1435	1391	218.58
17	B₂	1000	968	15.18
18	B₂	561	543	14.70

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2297	1.3803	1.3803	2.0476	2.1101	2.0476	2.1101
O2	1.2297		2.2896	2.2896	2.5056	3.2044	2.5056	3.2044
N3	1.3803	2.2896		2.3278	1.0084	1.0080	3.2385	2.5505
N4	1.3803	2.2896	2.3278		3.2385	2.5505	1.0084	1.0080
H5	2.0476	2.5056	1.0084	3.2385		1.7414	4.0687	3.5534
H6	2.1101	3.2044	1.0080	2.5505	1.7414		3.5534	2.3581
H7	2.0476	2.5056	3.2385	1.0084	4.0687	3.5534		1.7414
H8	2.1101	3.2044	2.5505	1.0080	3.5534	2.3581	1.7414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.160	C1	N3	H6	123.384
C1	N4	H7	117.160	C1	N4	H8	123.384
O2	C1	N3	122.522	O2	C1	N4	122.522
N3	C1	N4	114.956	H5	N3	H6	119.455
H7	N4	H8	119.455

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)