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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	-224.631851
Energy at 298.15K	-224.638150
HF Energy	-223.981585
Nuclear repulsion energy	123.193765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3689	3513	28.22
2	A	3580	3409	2.90
3	A	1867	1778	350.56
4	A	1683	1603	0.27
5	A	1223	1165	4.23
6	A	970	924	4.50
7	A	691	658	139.38
8	A	478	456	3.42
9	A	409	389	81.31
10	B	3688	3513	23.83
11	B	3577	3407	42.27
12	B	1692	1611	193.43
13	B	1463	1394	185.02
14	B	1104	1051	20.95
15	B	811	773	204.53
16	B	609	580	295.02
17	B	568	541	31.25
18	B	453	431	28.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.370
N3	0.000	1.160	-0.618
N4	0.000	-1.160	-0.618
H5	0.208	1.990	-0.076
H6	0.458	1.128	-1.521
H7	-0.208	-1.990	-0.076
H8	-0.458	-1.128	-1.521

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2217	1.3904	1.3904	2.0133	2.0661	2.0133	2.0661
O2	1.2217		2.3016	2.3016	2.4684	3.1369	2.4684	3.1369
N3	1.3904	2.3016		2.3209	1.0126	1.0131	3.2034	2.5026
N4	1.3904	2.3016	2.3209		3.2034	2.5026	1.0126	1.0131
H5	2.0133	2.4684	1.0126	3.2034		1.7012	4.0016	3.5007
H6	2.0661	3.1369	1.0131	2.5026	1.7012		3.5007	2.4348
H7	2.0133	2.4684	3.2034	1.0126	4.0016	3.5007		1.7012
H8	2.0661	3.1369	2.5026	1.0131	3.5007	2.4348	1.7012

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: QCISD/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	112.876	C1	N3	H6	117.685
C1	N4	H7	112.876	C1	N4	H8	117.685
O2	C1	N3	123.428	O2	C1	N4	123.428
N3	C1	N4	113.144	H5	N3	H6	114.235
H7	N4	H8	114.235

	hartrees
Energy at 0K	-224.627225
Energy at 298.15K
HF Energy	-223.979618
Nuclear repulsion energy	123.515548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3783	3602	53.61
2	A₁	3657	3483	11.00
3	A₁	1846	1758	443.75
4	A₁	1667	1588	2.60
5	A₁	1172	1116	0.28
6	A₁	996	949	8.62
7	A₁	485	462	2.69
8	A₂	376	358	0.00
9	A₂	500i	476i	0.00
10	B₁	765	728	14.11
11	B₁	576	549	13.14
12	B₁	395i	376i	638.17
13	B₂	3780	3600	43.38
14	B₂	3649	3475	75.11
15	B₂	1666	1587	313.54
16	B₂	1476	1405	201.48
17	B₂	1017	969	8.93
18	B₂	565	538	15.74

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.369
N3	1.157	-0.600
N4	-1.157	-0.600
H5	2.027	-0.091
H6	1.182	-1.608
H7	-2.027	-0.091
H8	-1.182	-1.608

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2265	1.3749	1.3749	2.0406	2.1116	2.0406	2.1116
O2	1.2265		2.2838	2.2838	2.4981	3.2024	2.4981	3.2024
N3	1.3749	2.2838		2.3147	1.0079	1.0077	3.2250	2.5471
N4	1.3749	2.2838	2.3147		3.2250	2.5471	1.0079	1.0077
H5	2.0406	2.4981	1.0079	3.2250		1.7361	4.0545	3.5496
H6	2.1116	3.2024	1.0077	2.5471	1.7361		3.5496	2.3642
H7	2.0406	2.4981	3.2250	1.0079	4.0545	3.5496		1.7361
H8	2.1116	3.2024	2.5471	1.0077	3.5496	2.3642	1.7361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.990	C1	N3	H6	124.083
C1	N4	H7	116.990	C1	N4	H8	124.083
O2	C1	N3	122.675	O2	C1	N4	122.675
N3	C1	N4	114.649	H5	N3	H6	118.927
H7	N4	H8	118.927

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)