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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	3	no	C2V	¹A₁

	hartrees
Energy at 0K	-224.795859
Energy at 298.15K	-224.802130
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3546	39.63
2	A	3638	3440	4.25
3	A	1883	1781	365.35
4	A	1660	1569	0.26
5	A	1214	1148	3.51
6	A	970	917	5.63
7	A	641	606	106.02
8	A	477	451	1.99
9	A	399	377	72.22
10	B	3750	3545	25.68
11	B	3635	3437	52.90
12	B	1666	1575	176.59
13	B	1448	1369	176.13
14	B	1087	1027	20.03
15	B	817	773	105.65
16	B	596	563	202.51
17	B	562	532	108.07
18	B	451	426	50.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.150
O2	0.000	0.000	1.359
N3	0.000	1.155	-0.614
N4	0.000	-1.155	-0.614
H5	0.217	1.977	-0.076
H6	0.446	1.117	-1.515
H7	-0.217	-1.977	-0.076
H8	-0.446	-1.117	-1.515

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2094	1.3840	1.3840	2.0014	2.0532	2.0014	2.0532
O2	1.2094		2.2858	2.2858	2.4524	3.1152	2.4524	3.1152
N3	1.3840	2.2858		2.3090	1.0060	1.0060	3.1845	2.4837
N4	1.3840	2.2858	2.3090		3.1845	2.4837	1.0060	1.0060
H5	2.0014	2.4524	1.0060	3.1845		1.6916	3.9772	3.4753
H6	2.0532	3.1152	1.0060	2.4837	1.6916		3.4753	2.4048
H7	2.0014	2.4524	3.1845	1.0060	3.9772	3.4753		1.6916
H8	2.0532	3.1152	2.4837	1.0060	3.4753	2.4048	1.6916

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCSD/6-31G(2df,p)

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	112.775	C1	N3	H6	117.551
C1	N4	H7	112.775	C1	N4	H8	117.551
O2	C1	N3	123.471	O2	C1	N4	123.471
N3	C1	N4	113.058	H5	N3	H6	114.446
H7	N4	H8	114.446

	hartrees
Energy at 0K	-224.792297
Energy at 298.15K
HF Energy	-224.013435
Nuclear repulsion energy	124.302409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3846	3636	68.56
2	A₁	3712	3509	11.79
3	A₁	1858	1757	441.41
4	A₁	1653	1563	4.59
5	A₁	1170	1106	0.44
6	A₁	993	939	9.67
7	A₁	484	458	2.69
8	A₂	386	365	0.00
9	A₂	454i	429i	0.00
10	B₁	801	758	9.98
11	B₁	583	551	8.78
12	B₁	360i	341i	468.56
13	B₂	3843	3633	38.55
14	B₂	3703	3501	88.85
15	B₂	1649	1559	280.55
16	B₂	1461	1382	191.03
17	B₂	1010	955	9.76
18	B₂	570	539	15.95

Atom	y (Å)	z (Å)
C1	0.000	0.145
O2	0.000	1.358
N3	1.152	-0.597
N4	-1.152	-0.597
H5	2.016	-0.091
H6	1.170	-1.597
H7	-2.016	-0.091
H8	-1.170	-1.597

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2130	1.3702	1.3702	2.0299	2.0982	2.0299	2.0982
O2	1.2130		2.2689	2.2689	2.4828	3.1779	2.4828	3.1779
N3	1.3702	2.2689		2.3044	1.0010	1.0000	3.2084	2.5287
N4	1.3702	2.2689	2.3044		3.2084	2.5287	1.0010	1.0000
H5	2.0299	2.4828	1.0010	3.2084		1.7266	4.0322	3.5243
H6	2.0982	3.1779	1.0000	2.5287	1.7266		3.5243	2.3410
H7	2.0299	2.4828	3.2084	1.0010	4.0322	3.5243		1.7266
H8	2.0982	3.1779	2.5287	1.0000	3.5243	2.3410	1.7266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.897	C1	N3	H6	123.814
C1	N4	H7	116.897	C1	N4	H8	123.814
O2	C1	N3	122.766	O2	C1	N4	122.766
N3	C1	N4	114.469	H5	N3	H6	119.289
H7	N4	H8	119.289

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCSD/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)