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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	-224.902859
Energy at 298.15K	-224.909124
HF Energy	-224.080524
Nuclear repulsion energy	124.070172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3730	3511	38.12
2	A	3619	3406	4.13
3	A	1858	1749	408.04
4	A	1655	1557	0.02
5	A	1209	1138	4.96
6	A	967	910	8.19
7	A	625	589	103.36
8	A	477	449	1.28
9	A	393	370	71.82
10	B	3730	3510	25.72
11	B	3616	3403	49.27
12	B	1662	1565	174.61
13	B	1445	1360	189.46
14	B	1083	1019	23.38
15	B	809	761	87.94
16	B	592	557	144.62
17	B	560	527	158.94
18	B	453	426	61.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.357
N3	0.000	1.155	-0.612
N4	0.000	-1.155	-0.612
H5	0.214	1.977	-0.076
H6	0.444	1.116	-1.512
H7	-0.214	-1.977	-0.076
H8	-0.444	-1.116	-1.512

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2097	1.3828	1.3828	2.0012	2.0483	2.0012	2.0483
O2	1.2097		2.2833	2.2833	2.4516	3.1102	2.4516	3.1102
N3	1.3828	2.2833		2.3106	1.0039	1.0040	3.1850	2.4828
N4	1.3828	2.2833	2.3106		3.1850	2.4828	1.0039	1.0040
H5	2.0012	2.4516	1.0039	3.1850		1.6895	3.9771	3.4725
H6	2.0483	3.1102	1.0040	2.4828	1.6895		3.4725	2.4019
H7	2.0012	2.4516	3.1850	1.0039	3.9771	3.4725		1.6895
H8	2.0483	3.1102	2.4828	1.0040	3.4725	2.4019	1.6895

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCSD/cc-pVTZ

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	112.997	C1	N3	H6	117.349
C1	N4	H7	112.997	C1	N4	H8	117.349
O2	C1	N3	123.331	O2	C1	N4	123.331
N3	C1	N4	113.338	H5	N3	H6	114.581
H7	N4	H8	114.581

	hartrees
Energy at 0K	-224.899580
Energy at 298.15K
HF Energy	-224.079085
Nuclear repulsion energy	124.367267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3820	3596	64.39
2	A₁	3687	3470	9.88
3	A₁	1834	1726	493.82
4	A₁	1649	1552	2.09
5	A₁	1164	1096	0.76
6	A₁	989	931	12.14
7	A₁	483	454	2.43
8	A₂	373	351	0.00
9	A₂	453i	426i	0.00
10	B₁	791	745	5.46
11	B₁	573	539	8.26
12	B₁	362i	341i	441.13
13	B₂	3818	3593	37.62
14	B₂	3679	3463	81.77
15	B₂	1649	1552	275.98
16	B₂	1456	1370	206.21
17	B₂	1009	950	12.89
18	B₂	573	540	14.74

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.357
N3	1.152	-0.596
N4	-1.152	-0.596
H5	2.016	-0.092
H6	1.166	-1.594
H7	-2.016	-0.092
H8	-1.166	-1.594

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2140	1.3691	1.3691	2.0294	2.0923	2.0294	2.0923
O2	1.2140		2.2678	2.2678	2.4828	3.1734	2.4828	3.1734
N3	1.3691	2.2678		2.3049	0.9993	0.9985	3.2079	2.5239
N4	1.3691	2.2678	2.3049		3.2079	2.5239	0.9993	0.9985
H5	2.0294	2.4828	0.9993	3.2079		1.7257	4.0313	3.5180
H6	2.0923	3.1734	0.9985	2.5239	1.7257		3.5180	2.3312
H7	2.0294	2.4828	3.2079	0.9993	4.0313	3.5180		1.7257
H8	2.0923	3.1734	2.5239	0.9985	3.5180	2.3312	1.7257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.071	C1	N3	H6	123.430
C1	N4	H7	117.071	C1	N4	H8	123.430
O2	C1	N3	122.675	O2	C1	N4	122.675
N3	C1	N4	114.650	H5	N3	H6	119.499
H7	N4	H8	119.499

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)