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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	-224.736275
Energy at 298.15K	-224.742478
HF Energy	-224.029294
Nuclear repulsion energy	122.970377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3562	36.45
2	A	3581	3450	3.87
3	A	1810	1744	437.64
4	A	1637	1577	1.78
5	A	1196	1153	7.27
6	A	956	921	9.22
7	A	609	586	96.09
8	A	474	457	2.78
9	A	378	365	73.62
10	B	3697	3562	25.26
11	B	3578	3447	42.99
12	B	1646	1586	168.46
13	B	1427	1374	193.15
14	B	1075	1036	26.33
15	B	787	758	77.93
16	B	583	562	151.82
17	B	550	530	142.17
18	B	438	422	54.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
O2	0.000	0.000	1.369
N3	0.000	1.168	-0.619
N4	0.000	-1.168	-0.619
H5	0.234	1.987	-0.069
H6	0.492	1.119	-1.505
H7	-0.234	-1.987	-0.069
H8	-0.492	-1.119	-1.505

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2232	1.3958	1.3958	2.0117	2.0539	2.0117	2.0539
O2	1.2232		2.3055	2.3055	2.4631	3.1230	2.4631	3.1230
N3	1.3958	2.3055		2.3354	1.0142	1.0145	3.2105	2.5009
N4	1.3958	2.3055	2.3354		3.2105	2.5009	1.0142	1.0145
H5	2.0117	2.4631	1.0142	3.2105		1.6983	4.0007	3.4977
H6	2.0539	3.1230	1.0145	2.5009	1.6983		3.4977	2.4439
H7	2.0117	2.4631	3.2105	1.0142	4.0007	3.4977		1.6983
H8	2.0539	3.1230	2.5009	1.0145	3.4977	2.4439	1.6983

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCSD/aug-cc-pVDZ

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	112.210	C1	N3	H6	115.989
C1	N4	H7	112.210	C1	N4	H8	115.989
O2	C1	N3	123.221	O2	C1	N4	123.221
N3	C1	N4	113.557	H5	N3	H6	113.679
H7	N4	H8	113.679

	hartrees
Energy at 0K	-224.734390
Energy at 298.15K	-224.740193
HF Energy	-224.027850
Nuclear repulsion energy	123.027649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3728	3592	39.67
2	A'	3605	3473	6.93
3	A'	1797	1731	471.07
4	A'	1649	1589	12.88
5	A'	1189	1145	7.51
6	A'	965	930	13.41
7	A'	773	745	27.24
8	A'	531	511	54.39
9	A'	485	468	48.39
10	A'	428	413	273.04
11	A"	3725	3589	28.31
12	A"	3597	3466	48.29
13	A"	1639	1579	191.16
14	A"	1430	1378	193.16
15	A"	1039	1001	22.48
16	A"	573	552	28.87
17	A"	428	412	94.81
18	A"	189	183	26.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.141	0.000
O2	0.042	1.366	0.000
N3	0.042	-0.608	1.171
N4	0.042	-0.608	-1.171
H5	-0.182	-0.073	2.000
H6	-0.309	-1.557	1.159
H7	-0.182	-0.073	-2.000
H8	-0.309	-1.557	-1.159

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2249	1.3906	1.3906	2.0208	2.0804	2.0208	2.0804
O2	1.2249		2.2950	2.2950	2.4740	3.1636	2.4740	3.1636
N3	1.3906	2.2950		2.3419	1.0123	1.0121	3.2240	2.5400
N4	1.3906	2.2950	2.3419		3.2240	2.5400	1.0123	1.0121
H5	2.0208	2.4740	1.0123	3.2240		1.7111	4.0007	3.4928
H6	2.0804	3.1636	1.0121	2.5400	1.7111		3.4928	2.3175
H7	2.0208	2.4740	3.2240	1.0123	4.0007	3.4928		1.7111
H8	2.0804	3.1636	2.5400	1.0121	3.4928	2.3175	1.7111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.554	C1	N3	H6	119.131
C1	N4	H7	113.554	C1	N4	H8	119.131
O2	C1	N3	122.548	O2	C1	N4	122.548
N3	C1	N4	114.718	H5	N3	H6	115.395
H7	N4	H8	115.395

	hartrees
Energy at 0K	-224.733298
Energy at 298.15K
HF Energy	-224.027817
Nuclear repulsion energy	123.255102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3791	3652	60.26
2	A₁	3651	3518	9.10
3	A₁	1784	1719	534.45
4	A₁	1640	1580	0.40
5	A₁	1151	1108	2.10
6	A₁	980	944	13.13
7	A₁	478	460	2.48
8	A₂	369	355	0.00
9	A₂	414i	399i
10	B₁	774	746	3.51
11	B₁	565	545	8.47
12	B₁	331i	319i	439.03
13	B₂	3788	3650	37.08
14	B₂	3644	3510	78.22
15	B₂	1643	1583	266.23
16	B₂	1439	1387	219.02
17	B₂	1002	966	14.43
18	B₂	563	543	15.06

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.369
N3	1.163	-0.600
N4	-1.163	-0.600
H5	2.034	-0.092
H6	1.178	-1.608
H7	-2.034	-0.092
H8	-1.178	-1.608

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2276	1.3798	1.3798	2.0471	2.1093	2.0471	2.1093
O2	1.2276		2.2875	2.2875	2.5040	3.2018	2.5040	3.2018
N3	1.3798	2.2875		2.3266	1.0082	1.0077	3.2373	2.5490
N4	1.3798	2.2875	2.3266		3.2373	2.5490	1.0082	1.0077
H5	2.0471	2.5040	1.0082	3.2373		1.7411	4.0675	3.5517
H6	2.1093	3.2018	1.0077	2.5490	1.7411		3.5517	2.3562
H7	2.0471	2.5040	3.2373	1.0082	4.0675	3.5517		1.7411
H8	2.1093	3.2018	2.5490	1.0077	3.5517	2.3562	1.7411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.162	C1	N3	H6	123.371
C1	N4	H7	117.162	C1	N4	H8	123.371
O2	C1	N3	122.532	O2	C1	N4	122.532
N3	C1	N4	114.936	H5	N3	H6	119.467
H7	N4	H8	119.467

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)