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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	-223.116278
Energy at 298.15K	-223.122267
HF Energy	-222.734859
Nuclear repulsion energy	123.056083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3522	39.68
2	A	3659	3409	9.23
3	A	1837	1712	375.66
4	A	1757	1637	0.18
5	A	1212	1129	2.03
6	A	972	906	9.79
7	A	512	477	0.72
8	A	496	462	14.50
9	A	234	218	67.67
10	B	3779	3520	27.59
11	B	3651	3401	52.37
12	B	1735	1617	162.29
13	B	1459	1359	317.45
14	B	1068	995	28.01
15	B	808	753	145.26
16	B	587	547	72.82
17	B	576	537	121.93
18	B	425	396	502.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.149
O2	0.000	0.000	1.382
N3	0.000	1.156	-0.612
N4	0.000	-1.156	-0.612
H5	0.040	2.026	-0.108
H6	0.266	1.157	-1.581
H7	-0.040	-2.026	-0.108
H8	-0.266	-1.157	-1.581

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2330	1.3838	1.3838	2.0423	2.0977	2.0423	2.0977
O2	1.2330		2.3044	2.3044	2.5149	3.1916	2.5149	3.1916
N3	1.3838	2.3044		2.3123	1.0056	1.0052	3.2217	2.5217
N4	1.3838	2.3044	2.3123		3.2217	2.5217	1.0056	1.0052
H5	2.0423	2.5149	1.0056	3.2217		1.7252	4.0522	3.5199
H6	2.0977	3.1916	1.0052	2.5217	1.7252		3.5199	2.3733
H7	2.0423	2.5149	3.2217	1.0056	4.0522	3.5199		1.7252
H8	2.0977	3.1916	2.5217	1.0052	3.5199	2.3733	1.7252

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CID/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	116.573	C1	N3	H6	122.027
C1	N4	H7	116.573	C1	N4	H8	122.027
O2	C1	N3	123.332	O2	C1	N4	123.332
N3	C1	N4	113.336	H5	N3	H6	118.169
H7	N4	H8	118.169

	hartrees
Energy at 0K	-223.116143
Energy at 298.15K
HF Energy	-222.735622
Nuclear repulsion energy	123.127395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3797	3537	44.06
2	A'	3674	3423	10.68
3	A'	1830	1705	398.27
4	A'	1757	1637	0.14
5	A'	1206	1124	1.78
6	A'	977	910	11.15
7	A'	812	756	129.03
8	A'	584	544	78.23
9	A'	506	471	2.39
10	A'	403	375	700.31
11	A"	3794	3535	29.93
12	A"	3664	3414	57.36
13	A"	1731	1613	168.96
14	A"	1460	1360	334.60
15	A"	1044	973	19.24
16	A"	584	544	15.28
17	A"	466	434	0.00
18	A"	173i	161i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.147	0.000
O2	0.000	1.381	0.000
N3	-0.000	-0.606	1.157
N4	-0.000	-0.606	-1.157
H5	-0.000	-0.109	2.030
H6	-0.000	-1.610	1.169
H7	-0.000	-0.109	-2.030
H8	-0.000	-1.610	-1.169

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2342	1.3803	1.3803	2.0456	2.1100	2.0456	2.1100
O2	1.2342		2.2994	2.2994	2.5178	3.2112	2.5178	3.2112
N3	1.3803	2.2994		2.3135	1.0045	1.0038	3.2249	2.5330
N4	1.3803	2.2994	2.3135		3.2249	2.5330	1.0045	1.0038
H5	2.0456	2.5178	1.0045	3.2249		1.7302	4.0592	3.5331
H6	2.1100	3.2112	1.0038	2.5330	1.7302		3.5331	2.3377
H7	2.0456	2.5178	3.2249	1.0045	4.0592	3.5331		1.7302
H8	2.1100	3.2112	2.5330	1.0038	3.5331	2.3377	1.7302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.270	C1	N3	H6	123.749
C1	N4	H7	117.270	C1	N4	H8	123.749
O2	C1	N3	123.061	O2	C1	N4	123.061
N3	C1	N4	113.877	H5	N3	H6	118.981
H7	N4	H8	118.981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3797	3538	44.02
2	A₁	3674	3423	10.71
3	A₁	1831	1705	398.43
4	A₁	1757	1637	0.10
5	A₁	1206	1124	1.76
6	A₁	977	910	11.18
7	A₁	506	471	2.39
8	A₂	466	434	0.00
9	A₂	173i	161i	0.00
10	B₁	812	756	128.93
11	B₁	584	544	77.88
12	B₁	403	375	700.78
13	B₂	3794	3535	29.97
14	B₂	3664	3414	57.27
15	B₂	1731	1613	168.80
16	B₂	1460	1360	334.63
17	B₂	1044	972	19.32
18	B₂	583	544	15.27

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2341	1.3804	1.3804	2.0458	2.1101	2.0458	2.1101
O2	1.2341		2.2994	2.2994	2.5180	3.2112	2.5180	3.2112
N3	1.3804	2.2994		2.3136	1.0045	1.0038	3.2250	2.5328
N4	1.3804	2.2994	2.3136		3.2250	2.5328	1.0045	1.0038
H5	2.0458	2.5180	1.0045	3.2250		1.7302	4.0593	3.5330
H6	2.1101	3.2112	1.0038	2.5328	1.7302		3.5330	2.3373
H7	2.0458	2.5180	3.2250	1.0045	4.0593	3.5330		1.7302
H8	2.1101	3.2112	2.5328	1.0038	3.5330	2.3373	1.7302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.272	C1	N3	H6	123.745
C1	N4	H7	117.272	C1	N4	H8	123.745
O2	C1	N3	123.067	O2	C1	N4	123.067
N3	C1	N4	113.866	H5	N3	H6	118.983
H7	N4	H8	118.983

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CID/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)