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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	-224.540974
Energy at 298.15K	-224.547337
HF Energy	-223.983923
Nuclear repulsion energy	124.216865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3815	3524	45.97
2	A	3705	3423	5.57
3	A	1945	1796	444.54
4	A	1730	1598	0.09
5	A	1256	1160	3.59
6	A	1009	932	7.31
7	A	667	617	119.78
8	A	495	457	3.98
9	A	416	384	90.02
10	B	3815	3524	31.02
11	B	3700	3418	62.65
12	B	1738	1606	228.38
13	B	1510	1395	205.56
14	B	1130	1044	19.28
15	B	841	777	179.44
16	B	615	568	262.52
17	B	587	542	97.78
18	B	469	433	56.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.354
N3	-0.122	1.148	-0.613
N4	0.122	-1.148	-0.613
H5	0.000	1.984	-0.067
H6	0.363	1.163	-1.493
H7	0.000	-1.984	-0.067
H8	-0.363	-1.163	-1.493

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2103	1.3807	1.3807	1.9950	2.0412	1.9950	2.0412
O2	1.2103		2.2811	2.2811	2.4406	3.0976	2.4406	3.0976
N3	1.3807	2.2811		2.3093	1.0055	1.0056	3.1814	2.4853
N4	1.3807	2.2811	2.3093		3.1814	2.4853	1.0055	1.0056
H5	1.9950	2.4406	1.0055	3.1814		1.6847	3.9675	3.4742
H6	2.0412	3.0976	1.0056	2.4853	1.6847		3.4742	2.4376
H7	1.9950	2.4406	3.1814	1.0055	3.9675	3.4742		1.6847
H8	2.0412	3.0976	2.4853	1.0056	3.4742	2.4376	1.6847

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CID/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.507	C1	N3	H6	116.736
C1	N4	H7	112.507	C1	N4	H8	116.736
O2	C1	N3	123.250	O2	C1	N4	123.250
N3	C1	N4	113.501	H5	N3	H6	113.806
H7	N4	H8	113.806

	hartrees
Energy at 0K	-224.538463
Energy at 298.15K	-224.544297
HF Energy	-223.981817
Nuclear repulsion energy	124.282361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3849	3555	51.96
2	A'	3733	3448	16.21
3	A'	1929	1782	479.89
4	A'	1737	1604	18.72
5	A'	1247	1152	4.16
6	A'	1018	941	10.97
7	A'	813	751	70.09
8	A'	569	526	62.78
9	A'	508	470	63.27
10	A'	436	402	411.05
11	A"	3846	3552	35.76
12	A"	3724	3440	61.23
13	A"	1727	1595	249.63
14	A"	1514	1398	208.77
15	A"	1087	1004	14.89
16	A"	598	552	31.33
17	A"	458	423	89.77
18	A"	148	137	44.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.140	0.000
O2	0.038	1.352	0.000
N3	0.038	-0.601	1.158
N4	0.038	-0.601	-1.158
H5	-0.159	-0.071	1.987
H6	-0.284	-1.551	1.161
H7	-0.159	-0.071	-1.987
H8	-0.284	-1.551	-1.161

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2124	1.3746	1.3746	2.0057	2.0716	2.0057	2.0716
O2	1.2124		2.2699	2.2699	2.4523	3.1425	2.4523	3.1425
N3	1.3746	2.2699		2.3156	1.0035	1.0030	3.1955	2.5264
N4	1.3746	2.2699	2.3156		3.1955	2.5264	1.0035	1.0030
H5	2.0057	2.4523	1.0035	3.1955		1.6992	3.9749	3.4809
H6	2.0716	3.1425	1.0030	2.5264	1.6992		3.4809	2.3219
H7	2.0057	2.4523	3.1955	1.0035	3.9749	3.4809		1.6992
H8	2.0716	3.1425	2.5264	1.0030	3.4809	2.3219	1.6992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.095	C1	N3	H6	120.415
C1	N4	H7	114.095	C1	N4	H8	120.415
O2	C1	N3	122.548	O2	C1	N4	122.548
N3	C1	N4	114.768	H5	N3	H6	115.743
H7	N4	H8	115.743

	hartrees
Energy at 0K	-224.537545
Energy at 298.15K
HF Energy	-223.981549
Nuclear repulsion energy	124.457716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3892	3595	75.16
2	A₁	3767	3479	13.31
3	A₁	1919	1772	533.56
4	A₁	1717	1586	4.95
5	A₁	1212	1120	0.34
6	A₁	1030	952	9.35
7	A₁	501	463	2.87
8	A₂	403	373	0.00
9	A₂	466i	431i	0.00
10	B₁	808	746	24.50
11	B₁	592	547	12.65
12	B₁	338i	312i	661.67
13	B₂	3890	3593	44.88
14	B₂	3757	3470	94.38
15	B₂	1716	1585	341.15
16	B₂	1518	1403	215.23
17	B₂	1053	972	7.65
18	B₂	588	543	17.51

Atom	y (Å)	z (Å)
C1	0.000	0.141
O2	0.000	1.355
N3	1.151	-0.595
N4	-1.151	-0.595
H5	2.015	-0.089
H6	1.176	-1.594
H7	-2.015	-0.089
H8	-1.176	-1.594

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2144	1.3659	1.3659	2.0277	2.0961	2.0277	2.0961
O2	1.2144		2.2643	2.2643	2.4788	3.1754	2.4788	3.1754
N3	1.3659	2.2643		2.3020	1.0008	1.0001	3.2058	2.5324
N4	1.3659	2.2643	2.3020		3.2058	2.5324	1.0008	1.0001
H5	2.0277	2.4788	1.0008	3.2058		1.7235	4.0293	3.5277
H6	2.0961	3.1754	1.0001	2.5324	1.7235		3.5277	2.3514
H7	2.0277	2.4788	3.2058	1.0008	4.0293	3.5277		1.7235
H8	2.0961	3.1754	2.5324	1.0001	3.5277	2.3514	1.7235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.071	C1	N3	H6	123.992
C1	N4	H7	117.071	C1	N4	H8	123.992
O2	C1	N3	122.579	O2	C1	N4	122.579
N3	C1	N4	114.843	H5	N3	H6	118.937
H7	N4	H8	118.937

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)