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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	-223.170201
Energy at 298.15K	-223.176221
HF Energy	-222.731263
Nuclear repulsion energy	121.973939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3547	22.26
2	A	3537	3428	4.80
3	A	1766	1712	259.24
4	A	1708	1655	20.00
5	A	1182	1145	2.97
6	A	929	900	6.23
7	A	519	503	31.81
8	A	484	469	16.07
9	A	328	317	105.79
10	B	3658	3545	20.56
11	B	3532	3423	34.25
12	B	1698	1646	133.89
13	B	1412	1368	270.88
14	B	1056	1023	37.02
15	B	764	740	130.31
16	B	572	554	194.62
17	B	556	539	71.17
18	B	396	384	333.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.152
O2	0.000	0.000	1.397
N3	-0.040	1.162	-0.625
N4	0.040	-1.162	-0.625
H5	0.000	2.033	-0.108
H6	0.347	1.162	-1.562
H7	0.000	-2.033	-0.108
H8	-0.347	-1.162	-1.562

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2448	1.3984	1.3984	2.0500	2.0990	2.0500	2.0990
O2	1.2448		2.3321	2.3321	2.5297	3.1970	2.5297	3.1970
N3	1.3984	2.3321		2.3260	1.0135	1.0136	3.2374	2.5245
N4	1.3984	2.3321	2.3260		3.2374	2.5245	1.0135	1.0136
H5	2.0500	2.5297	1.0135	3.2374		1.7299	4.0668	3.5272
H6	2.0990	3.1970	1.0136	2.5245	1.7299		3.5272	2.4248
H7	2.0500	2.5297	3.2374	1.0135	4.0668	3.5272		1.7299
H8	2.0990	3.1970	2.5245	1.0136	3.5272	2.4248	1.7299

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: QCISD/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.484	C1	N3	H6	120.121
C1	N4	H7	115.484	C1	N4	H8	120.121
O2	C1	N3	123.732	O2	C1	N4	123.732
N3	C1	N4	112.536	H5	N3	H6	117.165
H7	N4	H8	117.165

	hartrees
Energy at 0K	-223.169554
Energy at 298.15K
HF Energy	-222.733289
Nuclear repulsion energy	122.152388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3699	3585	28.96
2	A₁	3572	3462	7.74
3	A₁	1758	1704	297.78
4	A₁	1706	1654	24.44
5	A₁	1167	1131	1.85
6	A₁	940	911	10.12
7	A₁	492	476	2.21
8	A₂	425	412	0.00
9	A₂	260i	252i	0.00
10	B₁	770	746	87.72
11	B₁	569	552	59.17
12	B₁	328	318	713.61
13	B₂	3696	3582	27.65
14	B₂	3564	3454	44.30
15	B₂	1689	1637	147.66
16	B₂	1414	1371	310.80
17	B₂	1007	976	22.77
18	B₂	562	544	13.54

Atom	y (Å)	z (Å)
C1	0.000	0.148
O2	0.000	1.395
N3	1.164	-0.613
N4	-1.164	-0.613
H5	2.042	-0.113
H6	1.175	-1.623
H7	-2.042	-0.113
H8	-1.175	-1.623

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2468	1.3906	1.3906	2.0585	2.1256	2.0585	2.1256
O2	1.2468		2.3209	2.3209	2.5384	3.2389	2.5384	3.2389
N3	1.3906	2.3209		2.3275	1.0106	1.0104	3.2444	2.5472
N4	1.3906	2.3209	2.3275		3.2444	2.5472	1.0106	1.0104
H5	2.0585	2.5384	1.0106	3.2444		1.7418	4.0838	3.5535
H6	2.1256	3.2389	1.0104	2.5472	1.7418		3.5535	2.3491
H7	2.0585	2.5384	3.2444	1.0106	4.0838	3.5535		1.7418
H8	2.1256	3.2389	2.5472	1.0104	3.5535	2.3491	1.7418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.151	C1	N3	H6	123.801
C1	N4	H7	117.151	C1	N4	H8	123.801
O2	C1	N3	123.189	O2	C1	N4	123.189
N3	C1	N4	113.622	H5	N3	H6	119.048
H7	N4	H8	119.048

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: QCISD/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)