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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	-224.622066
Energy at 298.15K	-224.628359
HF Energy	-223.981735
Nuclear repulsion energy	123.276767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3720	3505	41.46
2	A	3601	3393	4.13
3	A	1868	1760	331.20
4	A	1680	1583	0.01
5	A	1215	1145	2.33
6	A	973	917	6.56
7	A	674	635	130.73
8	A	480	452	4.53
9	A	411	387	78.92
10	B	3720	3505	30.20
11	B	3599	3391	58.39
12	B	1687	1589	205.90
13	B	1460	1375	194.31
14	B	1093	1030	20.71
15	B	803	757	174.97
16	B	607	572	309.34
17	B	565	533	36.10
18	B	461	434	47.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.149
O2	0.000	0.000	1.372
N3	0.000	1.157	-0.619
N4	0.000	-1.157	-0.619
H5	0.206	1.987	-0.079
H6	0.453	1.124	-1.523
H7	-0.206	-1.987	-0.079
H8	-0.453	-1.124	-1.523

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2233	1.3885	1.3885	2.0105	2.0656	2.0105	2.0656
O2	1.2233		2.3029	2.3029	2.4690	3.1393	2.4690	3.1393
N3	1.3885	2.3029		2.3135	1.0116	1.0121	3.1964	2.4954
N4	1.3885	2.3029	2.3135		3.1964	2.4954	1.0116	1.0121
H5	2.0105	2.4690	1.0116	3.1964		1.7007	3.9952	3.4931
H6	2.0656	3.1393	1.0121	2.4954	1.7007		3.4931	2.4245
H7	2.0105	2.4690	3.1964	1.0116	3.9952	3.4931		1.7007
H8	2.0656	3.1393	2.4954	1.0121	3.4931	2.4245	1.7007

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2=FULL/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	112.848	C1	N3	H6	117.880
C1	N4	H7	112.848	C1	N4	H8	117.880
O2	C1	N3	123.582	O2	C1	N4	123.582
N3	C1	N4	112.836	H5	N3	H6	114.358
H7	N4	H8	114.358

	hartrees
Energy at 0K	-224.619350
Energy at 298.15K	-224.625228
HF Energy	-223.979555
Nuclear repulsion energy	123.329491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3533	43.26
2	A'	3627	3417	13.77
3	A'	1859	1752	359.99
4	A'	1689	1592	22.20
5	A'	1211	1141	3.20
6	A'	981	924	10.26
7	A'	774	729	59.99
8	A'	566	534	126.62
9	A'	507	478	145.18
10	A'	457	430	219.15
11	A"	3747	3530	35.29
12	A"	3619	3410	54.17
13	A"	1677	1580	214.74
14	A"	1466	1381	196.63
15	A"	1053	992	18.42
16	A"	574	541	35.52
17	A"	467	440	124.21
18	A"	191	180	31.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.140	0.000
O2	0.043	1.366	0.000
N3	0.043	-0.609	1.163
N4	0.043	-0.609	-1.163
H5	-0.171	-0.069	1.991
H6	-0.319	-1.553	1.163
H7	-0.171	-0.069	-1.991
H8	-0.319	-1.553	-1.163

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2264	1.3841	1.3841	2.0100	2.0795	2.0100	2.0795
O2	1.2264		2.2921	2.2921	2.4639	3.1626	2.4639	3.1626
N3	1.3841	2.2921		2.3266	1.0109	1.0106	3.2073	2.5364
N4	1.3841	2.2921	2.3266		3.2073	2.5364	1.0109	1.0106
H5	2.0100	2.4639	1.0109	3.2073		1.7050	3.9823	3.4887
H6	2.0795	3.1626	1.0106	2.5364	1.7050		3.4887	2.3262
H7	2.0100	2.4639	3.2073	1.0109	3.9823	3.4887		1.7050
H8	2.0795	3.1626	2.5364	1.0106	3.4887	2.3262	1.7050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.198	C1	N3	H6	119.725
C1	N4	H7	113.198	C1	N4	H8	119.725
O2	C1	N3	122.699	O2	C1	N4	122.699
N3	C1	N4	114.378	H5	N3	H6	115.016
H7	N4	H8	115.016

	hartrees
Energy at 0K	-224.617929
Energy at 298.15K
HF Energy	-223.979647
Nuclear repulsion energy	123.551389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3804	3584	68.44
2	A₁	3671	3459	12.46
3	A₁	1859	1751	421.98
4	A₁	1667	1571	3.90
5	A₁	1169	1102	0.00
6	A₁	995	938	8.98
7	A₁	486	458	2.71
8	A₂	373	351	0.00
9	A₂	486i	458i	0.00
10	B₁	766	722	10.30
11	B₁	582	548	14.84
12	B₁	377i	355i	634.14
13	B₂	3802	3582	48.18
14	B₂	3663	3451	90.96
15	B₂	1666	1569	320.48
16	B₂	1472	1387	203.44
17	B₂	1012	953	8.84
18	B₂	562	530	14.32

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.370
N3	1.155	-0.601
N4	-1.155	-0.601
H5	2.025	-0.093
H6	1.181	-1.608
H7	-2.025	-0.093
H8	-1.181	-1.608

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2276	1.3740	1.3740	2.0382	2.1111	2.0382	2.1111
O2	1.2276		2.2849	2.2849	2.4977	3.2033	2.4977	3.2033
N3	1.3740	2.2849		2.3106	1.0072	1.0068	3.2203	2.5435
N4	1.3740	2.2849	2.3106		3.2203	2.5435	1.0072	1.0068
H5	2.0382	2.4977	1.0072	3.2203		1.7343	4.0492	3.5452
H6	2.1111	3.2033	1.0068	2.5435	1.7343		3.5452	2.3611
H7	2.0382	2.4977	3.2203	1.0072	4.0492	3.5452		1.7343
H8	2.1111	3.2033	2.5435	1.0068	3.5452	2.3611	1.7343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.898	C1	N3	H6	124.207
C1	N4	H7	116.898	C1	N4	H8	124.207
O2	C1	N3	122.770	O2	C1	N4	122.770
N3	C1	N4	114.461	H5	N3	H6	118.895
H7	N4	H8	118.895

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2=FULL/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)