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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	-224.629595
Energy at 298.15K	-224.635901
HF Energy	-223.981855
Nuclear repulsion energy	123.296996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3486	29.62
2	A	3584	3384	3.20
3	A	1883	1778	365.98
4	A	1685	1591	0.04
5	A	1226	1158	4.08
6	A	975	920	4.85
7	A	691	653	141.35
8	A	480	453	3.40
9	A	410	387	82.88
10	B	3692	3486	23.84
11	B	3581	3381	44.29
12	B	1693	1599	197.61
13	B	1468	1386	185.86
14	B	1106	1045	20.16
15	B	815	769	201.37
16	B	611	577	297.06
17	B	571	539	33.26
18	B	453	428	27.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.368
N3	0.000	1.160	-0.617
N4	0.000	-1.160	-0.617
H5	0.208	1.989	-0.075
H6	0.458	1.127	-1.520
H7	-0.208	-1.989	-0.075
H8	-0.458	-1.127	-1.520

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2202	1.3895	1.3895	2.0123	2.0648	2.0123	2.0648
O2	1.2202		2.2993	2.2993	2.4661	3.1341	2.4661	3.1341
N3	1.3895	2.2993		2.3199	1.0125	1.0129	3.2022	2.5015
N4	1.3895	2.2993	2.3199		3.2022	2.5015	1.0125	1.0129
H5	2.0123	2.4661	1.0125	3.2022		1.7011	3.9999	3.4994
H6	2.0648	3.1341	1.0129	2.5015	1.7011		3.4994	2.4340
H7	2.0123	2.4661	3.2022	1.0125	3.9999	3.4994		1.7011
H8	2.0648	3.1341	2.5015	1.0129	3.4994	2.4340	1.7011

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCSD/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	112.870	C1	N3	H6	117.650
C1	N4	H7	112.870	C1	N4	H8	117.650
O2	C1	N3	123.410	O2	C1	N4	123.410
N3	C1	N4	113.181	H5	N3	H6	114.251
H7	N4	H8	114.251

	hartrees
Energy at 0K	-224.624988
Energy at 298.15K
HF Energy	-223.979865
Nuclear repulsion energy	123.616940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3786	3575	56.40
2	A₁	3661	3457	11.80
3	A₁	1860	1757	464.17
4	A₁	1669	1576	3.83
5	A₁	1176	1110	0.27
6	A₁	1000	945	8.94
7	A₁	487	460	2.72
8	A₂	377	356	0.00
9	A₂	500i	472i	0.00
10	B₁	770	727	14.40
11	B₁	577	545	13.34
12	B₁	393i	371i	639.45
13	B₂	3783	3573	42.47
14	B₂	3653	3449	78.56
15	B₂	1668	1575	321.40
16	B₂	1480	1397	199.06
17	B₂	1020	963	8.33
18	B₂	568	536	16.02

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.367
N3	1.157	-0.600
N4	-1.157	-0.600
H5	2.026	-0.090
H6	1.181	-1.607
H7	-2.026	-0.090
H8	-1.181	-1.607

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2245	1.3741	1.3741	2.0397	2.1104	2.0397	2.1104
O2	1.2245		2.2813	2.2813	2.4959	3.1995	2.4959	3.1995
N3	1.3741	2.2813		2.3135	1.0077	1.0075	3.2236	2.5457
N4	1.3741	2.2813	2.3135		3.2236	2.5457	1.0077	1.0075
H5	2.0397	2.4959	1.0077	3.2236		1.7360	4.0528	3.5480
H6	2.1104	3.1995	1.0075	2.5457	1.7360		3.5480	2.3625
H7	2.0397	2.4959	3.2236	1.0077	4.0528	3.5480		1.7360
H8	2.1104	3.1995	2.5457	1.0075	3.5480	2.3625	1.7360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.984	C1	N3	H6	124.062
C1	N4	H7	116.984	C1	N4	H8	124.062
O2	C1	N3	122.668	O2	C1	N4	122.668
N3	C1	N4	114.664	H5	N3	H6	118.954
H7	N4	H8	118.954

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)