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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	-224.645237
Energy at 298.15K	-224.651515
HF Energy	-223.997513
Nuclear repulsion energy	123.355768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3546	39.11
2	A	3658	3426	3.59
3	A	1864	1746	327.13
4	A	1668	1562	0.01
5	A	1207	1131	2.37
6	A	972	910	7.12
7	A	657	615	122.90
8	A	476	446	3.29
9	A	410	384	75.16
10	B	3787	3546	27.99
11	B	3655	3423	53.51
12	B	1679	1572	197.99
13	B	1453	1360	192.49
14	B	1085	1016	21.07
15	B	793	743	154.39
16	B	598	560	270.85
17	B	561	525	51.14
18	B	459	430	54.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.371
N3	-0.129	1.151	-0.622
N4	0.129	-1.151	-0.622
H5	0.000	1.986	-0.072
H6	0.378	1.160	-1.494
H7	0.000	-1.986	-0.072
H8	-0.378	-1.160	-1.494

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2254	1.3899	1.3899	1.9975	2.0435	1.9975	2.0435
O2	1.2254		2.3055	2.3055	2.4545	3.1136	2.4545	3.1136
N3	1.3899	2.3055		2.3170	1.0078	1.0080	3.1874	2.4827
N4	1.3899	2.3055	2.3170		3.1874	2.4827	1.0078	1.0080
H5	1.9975	2.4545	1.0078	3.1874		1.6868	3.9712	3.4727
H6	2.0435	3.1136	1.0080	2.4827	1.6868		3.4727	2.4403
H7	1.9975	2.4545	3.1874	1.0078	3.9712	3.4727		1.6868
H8	2.0435	3.1136	2.4827	1.0080	3.4727	2.4403	1.6868

All results from a given calculation for NH₂CONH₂ (Urea)

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

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	111.843	C1	N3	H6	115.993
C1	N4	H7	111.843	C1	N4	H8	115.993
O2	C1	N3	123.540	O2	C1	N4	123.540
N3	C1	N4	112.921	H5	N3	H6	113.611
H7	N4	H8	113.611

	hartrees
Energy at 0K	-224.642763
Energy at 298.15K	-224.648639
HF Energy	-223.995666
Nuclear repulsion energy	123.396570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3816	3574	41.28
2	A'	3683	3449	12.10
3	A'	1856	1739	354.73
4	A'	1683	1577	19.16
5	A'	1205	1128	3.22
6	A'	979	917	10.45
7	A'	767	718	55.22
8	A'	562	526	103.01
9	A'	501	469	132.40
10	A'	453	424	222.34
11	A"	3814	3571	32.11
12	A"	3675	3442	51.37
13	A"	1672	1566	208.35
14	A"	1458	1366	195.36
15	A"	1047	981	19.07
16	A"	573	536	34.89
17	A"	461	432	113.21
18	A"	196	184	31.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.141	0.000
O2	0.043	1.367	0.000
N3	0.043	-0.610	1.163
N4	0.043	-0.610	-1.163
H5	-0.171	-0.073	1.987
H6	-0.317	-1.549	1.159
H7	-0.171	-0.073	-1.987
H8	-0.317	-1.549	-1.159

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2268	1.3848	1.3848	2.0058	2.0741	2.0058	2.0741
O2	1.2268		2.2937	2.2937	2.4628	3.1583	2.4628	3.1583
N3	1.3848	2.2937		2.3262	1.0060	1.0056	3.2023	2.5302
N4	1.3848	2.2937	2.3262		3.2023	2.5302	1.0060	1.0056
H5	2.0058	2.4628	1.0060	3.2023		1.6987	3.9731	3.4775
H6	2.0741	3.1583	1.0056	2.5302	1.6987		3.4775	2.3174
H7	2.0058	2.4628	3.2023	1.0060	3.9731	3.4775		1.6987
H8	2.0741	3.1583	2.5302	1.0056	3.4775	2.3174	1.6987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.106	C1	N3	H6	119.534
C1	N4	H7	113.106	C1	N4	H8	119.534
O2	C1	N3	122.756	O2	C1	N4	122.756
N3	C1	N4	114.259	H5	N3	H6	115.221
H7	N4	H8	115.221

	hartrees
Energy at 0K	-224.641395
Energy at 298.15K
HF Energy	-223.996256
Nuclear repulsion energy	123.618212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3875	3629	66.78
2	A₁	3729	3492	11.16
3	A₁	1856	1739	415.92
4	A₁	1670	1564	2.33
5	A₁	1166	1092	0.01
6	A₁	993	930	9.51
7	A₁	483	453	2.31
8	A₂	372	348	0.00
9	A₂	472i	442i	0.00
10	B₁	758	710	8.88
11	B₁	579	542	14.41
12	B₁	371i	347i	579.85
13	B₂	3872	3626	44.08
14	B₂	3721	3485	86.86
15	B₂	1671	1565	301.39
16	B₂	1466	1373	208.58
17	B₂	1010	946	9.85
18	B₂	561	526	14.51

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.371
N3	1.155	-0.602
N4	-1.155	-0.602
H5	2.020	-0.095
H6	1.176	-1.604
H7	-2.020	-0.095
H8	-1.176	-1.604

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2281	1.3748	1.3748	2.0336	2.1056	2.0336	2.1056
O2	1.2281		2.2866	2.2866	2.4956	3.1987	2.4956	3.1987
N3	1.3748	2.2866		2.3105	1.0022	1.0016	3.2151	2.5372
N4	1.3748	2.2866	2.3105		3.2151	2.5372	1.0022	1.0016
H5	2.0336	2.4956	1.0022	3.2151		1.7284	4.0392	3.5338
H6	2.1056	3.1987	1.0016	2.5372	1.7284		3.5338	2.3520
H7	2.0336	2.4956	3.2151	1.0022	4.0392	3.5338		1.7284
H8	2.1056	3.1987	2.5372	1.0016	3.5338	2.3520	1.7284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.769	C1	N3	H6	124.014
C1	N4	H7	116.769	C1	N4	H8	124.014
O2	C1	N3	122.826	O2	C1	N4	122.826
N3	C1	N4	114.348	H5	N3	H6	119.217
H7	N4	H8	119.217

All results from a given calculation for NH2CONH2 (Urea)

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

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)