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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	-224.680924
Energy at 298.15K	-224.687252
HF Energy	-224.009901
Nuclear repulsion energy	123.502703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3735	3512	29.32
2	A	3624	3408	2.57
3	A	1920	1805	399.99
4	A	1649	1550	0.41
5	A	1223	1150	4.69
6	A	976	918	7.40
7	A	691	650	132.18
8	A	481	453	0.13
9	A	403	379	77.77
10	B	3735	3512	21.55
11	B	3623	3406	39.83
12	B	1661	1562	176.50
13	B	1454	1368	179.72
14	B	1101	1035	22.86
15	B	830	781	142.91
16	B	607	571	225.10
17	B	575	540	68.61
18	B	444	417	15.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.151
O2	0.000	0.000	1.361
N3	0.000	1.162	-0.622
N4	0.000	-1.162	-0.622
H5	0.269	1.968	-0.067
H6	0.541	1.091	-1.478
H7	-0.269	-1.968	-0.067
H8	-0.541	-1.091	-1.478

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2099	1.3955	1.3955	1.9983	2.0336	1.9983	2.0336
O2	1.2099		2.2981	2.2981	2.4464	3.0888	2.4464	3.0888
N3	1.3955	2.2981		2.3243	1.0146	1.0148	3.1903	2.4705
N4	1.3955	2.2981	2.3243		3.1903	2.4705	1.0146	1.0148
H5	1.9983	2.4464	1.0146	3.1903		1.6828	3.9727	3.4648
H6	2.0336	3.0888	1.0148	2.4705	1.6828		3.4648	2.4358
H7	1.9983	2.4464	3.1903	1.0146	3.9727	3.4648		1.6828
H8	2.0336	3.0888	2.4705	1.0148	3.4648	2.4358	1.6828

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP3=FULL/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.033	C1	N3	H6	114.135
C1	N4	H7	111.033	C1	N4	H8	114.135
O2	C1	N3	123.616	O2	C1	N4	123.616
N3	C1	N4	112.767	H5	N3	H6	112.039
H7	N4	H8	112.039

	hartrees
Energy at 0K	-224.678169
Energy at 298.15K	-224.684208
HF Energy	-224.007668
Nuclear repulsion energy	123.532443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3537	30.46
2	A'	3647	3429	11.11
3	A'	1908	1794	424.99
4	A'	1663	1563	21.08
5	A'	1220	1147	6.15
6	A'	985	926	11.60
7	A'	805	756	73.20
8	A'	569	535	206.06
9	A'	515	484	52.16
10	A'	457	430	91.15
11	A"	3759	3535	24.39
12	A"	3639	3422	34.86
13	A"	1652	1553	188.41
14	A"	1457	1370	176.68
15	A"	1063	1000	22.08
16	A"	592	557	54.00
17	A"	506	476	137.74
18	A"	238	224	12.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.146	0.000
O2	0.050	1.357	0.000
N3	0.050	-0.611	1.166
N4	0.050	-0.611	-1.166
H5	-0.210	-0.066	1.980
H6	-0.382	-1.526	1.139
H7	-0.210	-0.066	-1.980
H8	-0.382	-1.526	-1.139

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2115	1.3911	1.3911	2.0039	2.0618	2.0039	2.0618
O2	1.2115		2.2878	2.2878	2.4526	3.1302	2.4526	3.1302
N3	1.3911	2.2878		2.3326	1.0130	1.0125	3.2037	2.5177
N4	1.3911	2.2878	2.3326		3.2037	2.5177	1.0130	1.0125
H5	2.0039	2.4526	1.0130	3.2037		1.6934	3.9600	3.4480
H6	2.0618	3.1302	1.0125	2.5177	1.6934		3.4480	2.2780
H7	2.0039	2.4526	3.2037	1.0130	3.9600	3.4480		1.6934
H8	2.0618	3.1302	2.5177	1.0125	3.4480	2.2780	1.6934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.969	C1	N3	H6	117.273
C1	N4	H7	111.969	C1	N4	H8	117.273
O2	C1	N3	122.909	O2	C1	N4	122.909
N3	C1	N4	113.952	H5	N3	H6	113.453
H7	N4	H8	113.453

	hartrees
Energy at 0K	-224.675586
Energy at 298.15K
HF Energy	-224.007061
Nuclear repulsion energy	123.840227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3846	3617	63.62
2	A₁	3707	3486	11.20
3	A₁	1890	1778	506.68
4	A₁	1637	1540	6.22
5	A₁	1166	1096	0.39
6	A₁	1005	945	11.24
7	A₁	486	457	2.15
8	A₂	380	358	0.00
9	A₂	502i	472i	0.00
10	B₁	795	747	8.72
11	B₁	574	540	9.51
12	B₁	419i	394i	470.21
13	B₂	3845	3615	38.19
14	B₂	3700	3479	79.28
15	B₂	1648	1550	329.70
16	B₂	1466	1379	172.38
17	B₂	1011	951	9.50
18	B₂	577	542	15.69

Atom	y (Å)	z (Å)
C1	0.000	0.148
O2	0.000	1.363
N3	1.155	-0.599
N4	-1.155	-0.599
H5	2.027	-0.095
H6	1.168	-1.605
H7	-2.027	-0.095
H8	-1.168	-1.605

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2152	1.3758	1.3758	2.0417	2.1063	2.0417	2.1063
O2	1.2152		2.2770	2.2770	2.4967	3.1896	2.4967	3.1896
N3	1.3758	2.2770		2.3109	1.0073	1.0062	3.2224	2.5316
N4	1.3758	2.2770	2.3109		3.2224	2.5316	1.0073	1.0062
H5	2.0417	2.4967	1.0073	3.2224		1.7382	4.0545	3.5341
H6	2.1063	3.1896	1.0062	2.5316	1.7382		3.5341	2.3353
H7	2.0417	2.4967	3.2224	1.0073	4.0545	3.5341		1.7382
H8	2.1063	3.1896	2.5316	1.0062	3.5341	2.3353	1.7382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.055	C1	N3	H6	123.574
C1	N4	H7	117.055	C1	N4	H8	123.574
O2	C1	N3	122.879	O2	C1	N4	122.879
N3	C1	N4	114.242	H5	N3	H6	119.371
H7	N4	H8	119.371

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)