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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	-43.549039
Energy at 298.15K	-43.555326
HF Energy	-42.909173
Nuclear repulsion energy	68.923285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3520	32.01
2	A	3572	3404	2.91
3	A	1806	1721	378.37
4	A	1675	1596	7.91
5	A	1211	1153	5.13
6	A	941	897	5.52
7	A	719	685	155.61
8	A	469	447	2.95
9	A	399	380	81.41
10	B	3694	3520	22.68
11	B	3570	3401	43.80
12	B	1686	1607	190.33
13	B	1420	1353	197.92
14	B	1082	1031	31.11
15	B	799	761	211.84
16	B	608	580	291.85
17	B	556	530	16.82
18	B	455	434	11.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
O2	0.000	0.000	1.380
N3	-0.142	1.162	-0.629
N4	0.142	-1.162	-0.629
H5	0.000	1.995	-0.066
H6	0.401	1.168	-1.488
H7	0.000	-1.995	-0.066
H8	-0.401	-1.168	-1.488

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2328	1.4049	1.4049	2.0068	2.0484	2.0068	2.0484
O2	1.2328		2.3254	2.3254	2.4643	3.1218	2.4643	3.1218
N3	1.4049	2.3254		2.3422	1.0153	1.0156	3.2107	2.4966
N4	1.4049	2.3254	2.3422		3.2107	2.4966	1.0153	1.0156
H5	2.0068	2.4643	1.0153	3.2107		1.6929	3.9908	3.4907
H6	2.0484	3.1218	1.0156	2.4966	1.6929		3.4907	2.4688
H7	2.0068	2.4643	3.2107	1.0153	3.9908	3.4907		1.6929
H8	2.0484	3.1218	2.4966	1.0156	3.4907	2.4688	1.6929

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2/CEP-121G*

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	111.000	C1	N3	H6	114.655
C1	N4	H7	111.000	C1	N4	H8	114.655
O2	C1	N3	123.535	O2	C1	N4	123.535
N3	C1	N4	112.929	H5	N3	H6	112.936
H7	N4	H8	112.936

	hartrees
Energy at 0K	-43.546228
Energy at 298.15K	-43.552244
HF Energy	-42.906757
Nuclear repulsion energy	68.908259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3542	30.44
2	A'	3591	3422	9.36
3	A'	1798	1714	410.77
4	A'	1688	1608	34.50
5	A'	1209	1152	7.08
6	A'	948	903	11.67
7	A'	762	726	88.58
8	A'	594	566	300.93
9	A'	517	493	60.47
10	A'	464	442	45.28
11	A"	3714	3539	26.27
12	A"	3583	3414	40.04
13	A"	1674	1595	178.90
14	A"	1426	1359	210.26
15	A"	1044	995	30.52
16	A"	572	545	89.94
17	A"	514	490	133.88
18	A"	242	230	4.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.141	0.000
O2	0.050	1.374	0.000
N3	0.050	-0.616	1.178
N4	0.050	-0.616	-1.178
H5	-0.199	-0.064	1.991
H6	-0.362	-1.542	1.163
H7	-0.199	-0.064	-1.991
H8	-0.362	-1.542	-1.163

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2342	1.4006	1.4006	2.0113	2.0784	2.0113	2.0784
O2	1.2342		2.3125	2.3125	2.4681	3.1668	2.4681	3.1668
N3	1.4006	2.3125		2.3553	1.0140	1.0138	3.2258	2.5511
N4	1.4006	2.3125	2.3553		3.2258	2.5511	1.0140	1.0138
H5	2.0113	2.4681	1.0140	3.2258		1.7023	3.9815	3.4874
H6	2.0784	3.1668	1.0138	2.5511	1.7023		3.4874	2.3269
H7	2.0113	2.4681	3.2258	1.0140	3.9815	3.4874		1.7023
H8	2.0784	3.1668	2.5511	1.0138	3.4874	2.3269	1.7023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.812	C1	N3	H6	117.925
C1	N4	H7	111.812	C1	N4	H8	117.925
O2	C1	N3	122.595	O2	C1	N4	122.595
N3	C1	N4	114.445	H5	N3	H6	114.168
H7	N4	H8	114.168

	hartrees
Energy at 0K	-43.543339
Energy at 298.15K
HF Energy	-42.906113
Nuclear repulsion energy	69.012117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3789	3611	62.17
2	A₁	3645	3473	9.72
3	A₁	1792	1707	504.95
4	A₁	1659	1581	2.30
5	A₁	1150	1096	0.13
6	A₁	966	921	11.63
7	A₁	476	454	2.82
8	A₂	326	311	0.00
9	A₂	545i	520i	0.00
10	B₁	734	699	0.14
11	B₁	559	532	14.54
12	B₁	472i	450i	582.78
13	B₂	3787	3609	39.19
14	B₂	3637	3465	82.20
15	B₂	1656	1578	282.09
16	B₂	1436	1368	258.14
17	B₂	990	943	13.07
18	B₂	554	527	12.62

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2367	1.3857	1.3857	2.0471	2.1225	2.0471	2.1225
O2	1.2367		2.3014	2.3014	2.5076	3.2211	2.5076	3.2211
N3	1.3857	2.3014		2.3347	1.0092	1.0087	3.2430	2.5676
N4	1.3857	2.3014	2.3347		3.2430	2.5676	1.0092	1.0087
H5	2.0471	2.5076	1.0092	3.2430		1.7414	4.0683	3.5702
H6	2.1225	3.2211	1.0087	2.5676	1.7414		3.5702	2.3878
H7	2.0471	2.5076	3.2430	1.0092	4.0683	3.5702		1.7414
H8	2.1225	3.2211	2.5676	1.0087	3.5702	2.3878	1.7414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.592	C1	N3	H6	124.108
C1	N4	H7	116.592	C1	N4	H8	124.108
O2	C1	N3	122.600	O2	C1	N4	122.600
N3	C1	N4	114.799	H5	N3	H6	119.300
H7	N4	H8	119.300

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)