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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	-224.781744
Energy at 298.15K	-224.788106
HF Energy	-224.039922
Nuclear repulsion energy	123.683104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3551	32.43
2	A	3632	3440	3.17
3	A	1863	1765	363.20
4	A	1704	1614	0.72
5	A	1225	1160	3.26
6	A	968	917	7.55
7	A	701	664	137.01
8	A	484	459	4.15
9	A	415	393	77.03
10	B	3750	3551	22.85
11	B	3629	3437	45.17
12	B	1710	1619	206.24
13	B	1452	1375	201.56
14	B	1096	1038	25.84
15	B	825	781	170.92
16	B	616	583	316.49
17	B	575	544	29.83
18	B	474	449	27.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.364
N3	-0.122	1.151	-0.620
N4	0.122	-1.151	-0.620
H5	0.000	1.986	-0.071
H6	0.387	1.158	-1.489
H7	0.000	-1.986	-0.071
H8	-0.387	-1.158	-1.489

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2153	1.3892	1.3892	1.9978	2.0422	1.9978	2.0422
O2	1.2153		2.2967	2.2967	2.4496	3.1028	2.4496	3.1028
N3	1.3892	2.2967		2.3147	1.0070	1.0073	3.1868	2.4808
N4	1.3892	2.2967	2.3147		3.1868	2.4808	1.0070	1.0073
H5	1.9978	2.4496	1.0070	3.1868		1.6874	3.9716	3.4703
H6	2.0422	3.1028	1.0073	2.4808	1.6874		3.4703	2.4415
H7	1.9978	2.4496	3.1868	1.0070	3.9716	3.4703		1.6874
H8	2.0422	3.1028	2.4808	1.0073	3.4703	2.4415	1.6874

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2=FULL/6-311G*

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	111.984	C1	N3	H6	115.982
C1	N4	H7	111.984	C1	N4	H8	115.982
O2	C1	N3	123.582	O2	C1	N4	123.582
N3	C1	N4	112.837	H5	N3	H6	113.802
H7	N4	H8	113.802

	hartrees
Energy at 0K	-224.778923
Energy at 298.15K	-224.784906
HF Energy	-224.037715
Nuclear repulsion energy	123.706914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3577	33.06
2	A'	3655	3461	10.64
3	A'	1854	1756	396.03
4	A'	1714	1623	23.91
5	A'	1219	1155	4.02
6	A'	974	923	11.22
7	A'	792	751	59.63
8	A'	576	545	200.86
9	A'	520	493	149.36
10	A'	472	447	109.72
11	A"	3774	3574	26.34
12	A"	3647	3454	42.10
13	A"	1699	1610	201.99
14	A"	1457	1380	214.53
15	A"	1055	999	24.54
16	A"	582	551	37.10
17	A"	483	457	137.40
18	A"	214	203	17.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.143	0.000
O2	0.043	1.359	0.000
N3	0.043	-0.607	1.163
N4	0.043	-0.607	-1.163
H5	-0.172	-0.070	1.985
H6	-0.318	-1.546	1.159
H7	-0.172	-0.070	-1.985
H8	-0.318	-1.546	-1.159

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2168	1.3845	1.3845	2.0046	2.0735	2.0046	2.0735
O2	1.2168		2.2847	2.2847	2.4555	3.1482	2.4555	3.1482
N3	1.3845	2.2847		2.3261	1.0055	1.0052	3.2011	2.5299
N4	1.3845	2.2847	2.3261		3.2011	2.5299	1.0055	1.0052
H5	2.0046	2.4555	1.0055	3.2011		1.6978	3.9706	3.4762
H6	2.0735	3.1482	1.0052	2.5299	1.6978		3.4762	2.3173
H7	2.0046	2.4555	3.2011	1.0055	3.9706	3.4762		1.6978
H8	2.0735	3.1482	2.5299	1.0052	3.4762	2.3173	1.6978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.062	C1	N3	H6	119.533
C1	N4	H7	113.062	C1	N4	H8	119.533
O2	C1	N3	122.746	O2	C1	N4	122.746
N3	C1	N4	114.286	H5	N3	H6	115.218
H7	N4	H8	115.218

	hartrees
Energy at 0K	-224.777160
Energy at 298.15K
HF Energy	-224.037660
Nuclear repulsion energy	123.897478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3831	3628	55.36
2	A₁	3695	3499	9.01
3	A₁	1851	1753	464.04
4	A₁	1696	1606	0.34
5	A₁	1176	1114	0.04
6	A₁	988	936	10.76
7	A₁	490	464	2.58
8	A₂	348	330	0.00
9	A₂	533i	505i	0.00
10	B₁	777	736	3.87
11	B₁	571	540	13.99
12	B₁	429i	406i	592.81
13	B₂	3828	3626	35.86
14	B₂	3687	3492	74.54
15	B₂	1689	1600	287.30
16	B₂	1461	1384	245.89
17	B₂	1015	961	11.97
18	B₂	568	538	13.70

Atom	y (Å)	z (Å)
C1	0.000	0.145
O2	0.000	1.363
N3	1.155	-0.599
N4	-1.155	-0.599
H5	2.020	-0.093
H6	1.180	-1.600
H7	-2.020	-0.093
H8	-1.180	-1.600

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2185	1.3744	1.3744	2.0343	2.1071	2.0343	2.1071
O2	1.2185		2.2776	2.2776	2.4908	3.1903	2.4908	3.1903
N3	1.3744	2.2776		2.3108	1.0020	1.0015	3.2158	2.5412
N4	1.3744	2.2776	2.3108		3.2158	2.5412	1.0020	1.0015
H5	2.0343	2.4908	1.0020	3.2158		1.7254	4.0406	3.5377
H6	2.1071	3.1903	1.0015	2.5412	1.7254		3.5377	2.3606
H7	2.0343	2.4908	3.2158	1.0020	4.0406	3.5377		1.7254
H8	2.1071	3.1903	2.5412	1.0015	3.5377	2.3606	1.7254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.884	C1	N3	H6	124.217
C1	N4	H7	116.884	C1	N4	H8	124.217
O2	C1	N3	122.790	O2	C1	N4	122.790
N3	C1	N4	114.419	H5	N3	H6	118.900
H7	N4	H8	118.900

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)