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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	-223.161066
Energy at 298.15K	-223.167097
HF Energy	-222.732314
Nuclear repulsion energy	122.319580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3521	24.45
2	A	3560	3405	5.77
3	A	1810	1731	315.48
4	A	1725	1650	0.33
5	A	1195	1143	2.25
6	A	942	901	8.31
7	A	520	497	29.05
8	A	488	467	16.60
9	A	324	310	112.76
10	B	3679	3519	18.99
11	B	3555	3401	36.95
12	B	1708	1634	141.94
13	B	1424	1362	283.15
14	B	1065	1019	35.03
15	B	775	741	127.43
16	B	577	551	131.86
17	B	563	538	140.66
18	B	399	381	339.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.153
O2	0.000	0.000	1.390
N3	0.000	1.161	-0.622
N4	0.000	-1.161	-0.622
H5	0.066	2.031	-0.108
H6	0.381	1.148	-1.559
H7	-0.066	-2.031	-0.108
H8	-0.381	-1.148	-1.559

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2376	1.3957	1.3957	2.0487	2.0959	2.0487	2.0959
O2	1.2376		2.3229	2.3229	2.5246	3.1877	2.5246	3.1877
N3	1.3957	2.3229		2.3225	1.0123	1.0122	3.2341	2.5211
N4	1.3957	2.3229	2.3225		3.2341	2.5211	1.0123	1.0122
H5	2.0487	2.5246	1.0123	3.2341		1.7280	4.0642	3.5230
H6	2.0959	3.1877	1.0122	2.5211	1.7280		3.5230	2.4191
H7	2.0487	2.5246	3.2341	1.0123	4.0642	3.5230		1.7280
H8	2.0959	3.1877	2.5211	1.0122	3.5230	2.4191	1.7280

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCD/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	115.680	C1	N3	H6	120.177
C1	N4	H7	115.680	C1	N4	H8	120.177
O2	C1	N3	123.690	O2	C1	N4	123.690
N3	C1	N4	112.620	H5	N3	H6	117.189
H7	N4	H8	117.189

	hartrees
Energy at 0K	-223.160467
Energy at 298.15K
HF Energy	-222.734229
Nuclear repulsion energy	122.496137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3557	32.09
2	A'	3594	3437	9.21
3	A'	1797	1719	364.59
4	A'	1725	1650	0.14
5	A'	1181	1130	1.48
6	A'	953	912	12.38
7	A'	782	748	89.76
8	A'	571	546	63.45
9	A'	496	475	2.23
10	A'	337	322	717.27
11	A"	3716	3554	25.01
12	A"	3586	3430	47.43
13	A"	1700	1626	156.32
14	A"	1428	1366	321.91
15	A"	1019	975	20.79
16	A"	572	547	13.82
17	A"	432	413	0.00
18	A"	254i	243i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.149	0.000
O2	-0.000	1.389	0.000
N3	0.000	-0.610	1.162
N4	0.000	-0.610	-1.162
H5	-0.000	-0.111	2.040
H6	-0.000	-1.619	1.172
H7	-0.000	-0.111	-2.040
H8	-0.000	-1.619	-1.172

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2402	1.3877	1.3877	2.0561	2.1213	2.0561	2.1213
O2	1.2402		2.3122	2.3122	2.5320	3.2285	2.5320	3.2285
N3	1.3877	2.3122		2.3236	1.0096	1.0091	3.2400	2.5428
N4	1.3877	2.3122	2.3236		3.2400	2.5428	1.0096	1.0091
H5	2.0561	2.5320	1.0096	3.2400		1.7394	4.0792	3.5481
H6	2.1213	3.2285	1.0091	2.5428	1.7394		3.5481	2.3445
H7	2.0561	2.5320	3.2400	1.0096	4.0792	3.5481		1.7394
H8	2.1213	3.2285	2.5428	1.0091	3.5481	2.3445	1.7394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.246	C1	N3	H6	123.748
C1	N4	H7	117.246	C1	N4	H8	123.748
O2	C1	N3	123.154	O2	C1	N4	123.154
N3	C1	N4	113.692	H5	N3	H6	119.006
H7	N4	H8	119.006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3719	3557	32.08
2	A₁	3594	3437	9.23
3	A₁	1798	1720	364.88
4	A₁	1725	1650	0.08
5	A₁	1181	1130	1.45
6	A₁	953	911	12.41
7	A₁	497	475	2.22
8	A₂	431	412	0.00
9	A₂	255i	244i	0.00
10	B₁	782	748	89.75
11	B₁	571	546	63.04
12	B₁	336	321	717.74
13	B₂	3716	3554	25.01
14	B₂	3586	3430	47.34
15	B₂	1699	1626	156.12
16	B₂	1428	1366	321.92
17	B₂	1019	974	20.89
18	B₂	571	547	13.81

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2400	1.3878	1.3878	2.0562	2.1213	2.0562	2.1213
O2	1.2400		2.3123	2.3123	2.5323	3.2285	2.5323	3.2285
N3	1.3878	2.3123		2.3234	1.0096	1.0091	3.2399	2.5423
N4	1.3878	2.3123	2.3234		3.2399	2.5423	1.0096	1.0091
H5	2.0562	2.5323	1.0096	3.2399		1.7395	4.0792	3.5476
H6	2.1213	3.2285	1.0091	2.5423	1.7395		3.5476	2.3436
H7	2.0562	2.5323	3.2399	1.0096	4.0792	3.5476		1.7395
H8	2.1213	3.2285	2.5423	1.0091	3.5476	2.3436	1.7395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.244	C1	N3	H6	123.742
C1	N4	H7	117.244	C1	N4	H8	123.742
O2	C1	N3	123.169	O2	C1	N4	123.169
N3	C1	N4	113.662	H5	N3	H6	119.013
H7	N4	H8	119.013

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCD/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)