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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	-224.543966
Energy at 298.15K	-224.550325
HF Energy	-223.983835
Nuclear repulsion energy	124.153700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3527	44.23
2	A	3700	3426	5.35
3	A	1938	1794	436.47
4	A	1729	1601	0.03
5	A	1254	1161	3.74
6	A	1007	932	7.06
7	A	669	619	119.49
8	A	494	457	3.98
9	A	415	385	88.89
10	B	3810	3527	30.53
11	B	3695	3421	60.86
12	B	1737	1608	224.33
13	B	1507	1395	205.30
14	B	1129	1045	19.70
15	B	839	777	180.94
16	B	614	569	268.45
17	B	586	542	89.36
18	B	469	434	55.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.356
N3	-0.123	1.148	-0.613
N4	0.123	-1.148	-0.613
H5	0.000	1.984	-0.068
H6	0.364	1.164	-1.493
H7	0.000	-1.984	-0.068
H8	-0.364	-1.164	-1.493

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2113	1.3813	1.3813	1.9954	2.0416	1.9954	2.0416
O2	1.2113		2.2827	2.2827	2.4417	3.0989	2.4417	3.0989
N3	1.3813	2.2827		2.3100	1.0057	1.0058	3.1821	2.4855
N4	1.3813	2.2827	2.3100		3.1821	2.4855	1.0057	1.0058
H5	1.9954	2.4417	1.0057	3.1821		1.6849	3.9683	3.4747
H6	2.0416	3.0989	1.0058	2.4855	1.6849		3.4747	2.4381
H7	1.9954	2.4417	3.1821	1.0057	3.9683	3.4747		1.6849
H8	2.0416	3.0989	2.4855	1.0058	3.4747	2.4381	1.6849

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CISD/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	112.474	C1	N3	H6	116.698
C1	N4	H7	112.474	C1	N4	H8	116.698
O2	C1	N3	123.264	O2	C1	N4	123.264
N3	C1	N4	113.472	H5	N3	H6	113.776
H7	N4	H8	113.776

	hartrees
Energy at 0K	-224.541442
Energy at 298.15K	-224.547283
HF Energy	-223.981726
Nuclear repulsion energy	124.217995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3843	3558	49.83
2	A'	3728	3452	15.87
3	A'	1923	1781	470.75
4	A'	1736	1607	18.41
5	A'	1245	1153	4.31
6	A'	1016	940	10.74
7	A'	811	751	70.57
8	A'	569	527	64.55
9	A'	508	470	66.81
10	A'	438	405	400.84
11	A"	3840	3555	35.48
12	A"	3718	3443	59.22
13	A"	1725	1597	244.19
14	A"	1511	1399	208.99
15	A"	1086	1005	15.39
16	A"	596	552	31.64
17	A"	459	425	91.43
18	A"	153	142	43.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.140	0.000
O2	0.038	1.353	0.000
N3	0.038	-0.601	1.158
N4	0.038	-0.601	-1.158
H5	-0.160	-0.072	1.988
H6	-0.286	-1.551	1.161
H7	-0.160	-0.072	-1.988
H8	-0.286	-1.551	-1.161

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2134	1.3753	1.3753	2.0060	2.0720	2.0060	2.0720
O2	1.2134		2.2715	2.2715	2.4533	3.1438	2.4533	3.1438
N3	1.3753	2.2715		2.3165	1.0038	1.0033	3.1963	2.5269
N4	1.3753	2.2715	2.3165		3.1963	2.5269	1.0038	1.0033
H5	2.0060	2.4533	1.0038	3.1963		1.6992	3.9753	3.4810
H6	2.0720	3.1438	1.0033	2.5269	1.6992		3.4810	2.3219
H7	2.0060	2.4533	3.1963	1.0038	3.9753	3.4810		1.6992
H8	2.0720	3.1438	2.5269	1.0033	3.4810	2.3219	1.6992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.050	C1	N3	H6	120.367
C1	N4	H7	114.050	C1	N4	H8	120.367
O2	C1	N3	122.558	O2	C1	N4	122.558
N3	C1	N4	114.745	H5	N3	H6	115.697
H7	N4	H8	115.697

	hartrees
Energy at 0K	-224.540499
Energy at 298.15K
HF Energy	-223.981470
Nuclear repulsion energy	124.396402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3887	3599	72.84
2	A₁	3762	3483	13.04
3	A₁	1913	1771	523.86
4	A₁	1715	1588	4.30
5	A₁	1210	1120	0.37
6	A₁	1028	952	9.14
7	A₁	500	463	2.84
8	A₂	403	373	0.00
9	A₂	467i	433i	0.00
10	B₁	805	745	24.14
11	B₁	592	548	12.48
12	B₁	340i	315i	660.01
13	B₂	3885	3596	44.89
14	B₂	3752	3474	92.34
15	B₂	1715	1587	335.49
16	B₂	1516	1403	216.36
17	B₂	1051	973	7.93
18	B₂	586	543	17.38

Atom	y (Å)	z (Å)
C1	0.000	0.141
O2	0.000	1.356
N3	1.151	-0.595
N4	-1.151	-0.595
H5	2.015	-0.089
H6	1.176	-1.595
H7	-2.015	-0.089
H8	-1.176	-1.595

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2154	1.3665	1.3665	2.0284	2.0969	2.0284	2.0969
O2	1.2154		2.2657	2.2657	2.4802	3.1771	2.4802	3.1771
N3	1.3665	2.2657		2.3028	1.0010	1.0003	3.2067	2.5331
N4	1.3665	2.2657	2.3028		3.2067	2.5331	1.0010	1.0003
H5	2.0284	2.4802	1.0010	3.2067		1.7238	4.0305	3.5286
H6	2.0969	3.1771	1.0003	2.5331	1.7238		3.5286	2.3519
H7	2.0284	2.4802	3.2067	1.0010	4.0305	3.5286		1.7238
H8	2.0969	3.1771	2.5331	1.0003	3.5286	2.3519	1.7238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.070	C1	N3	H6	123.996
C1	N4	H7	117.070	C1	N4	H8	123.996
O2	C1	N3	122.589	O2	C1	N4	122.589
N3	C1	N4	114.822	H5	N3	H6	118.934
H7	N4	H8	118.934

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CISD/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)