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State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'
1	3	no	C2V	¹A₁

	hartrees
Energy at 0K	-224.659309
Energy at 298.15K	-224.665236
HF Energy	-223.978837
Nuclear repulsion energy	123.107550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3693	3585
2	A'	3579	3474
3	A'	1849	1795
4	A'	1686	1636
5	A'	1213	1178
6	A'	970	941
7	A'	771	748
8	A'	569	552
9	A'	513	498
10	A'	458	444
11	A"	3690	3582
12	A"	3571	3466
13	A"	1670	1622
14	A"	1457	1414
15	A"	1056	1025
16	A"	573	557
17	A"	489	475
18	A"	211	205

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.141	0.000
O2	0.046	1.366	0.000
N3	0.046	-0.611	1.168
N4	0.046	-0.611	-1.168
H5	-0.185	-0.065	1.990
H6	-0.348	-1.545	1.161
H7	-0.185	-0.065	-1.990
H8	-0.348	-1.545	-1.161

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2253	1.3892	1.3892	2.0101	2.0775	2.0101	2.0775
O2	1.2253		2.2955	2.2955	2.4619	3.1580	2.4619	3.1580
N3	1.3892	2.2955		2.3355	1.0137	1.0139	3.2131	2.5402
N4	1.3892	2.2955	2.3355		3.2131	2.5402	1.0137	1.0139
H5	2.0101	2.4619	1.0137	3.2131		1.7038	3.9804	3.4854
H6	2.0775	3.1580	1.0139	2.5402	1.7038		3.4854	2.3227
H7	2.0101	2.4619	3.2131	1.0137	3.9804	3.4854		1.7038
H8	2.0775	3.1580	2.5402	1.0139	3.4854	2.3227	1.7038

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCSD(T)=FULL/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	112.608	C1	N3	H6	118.825
C1	N4	H7	112.608	C1	N4	H8	118.825
O2	C1	N3	122.671	O2	C1	N4	122.671
N3	C1	N4	114.403	H5	N3	H6	114.343
H7	N4	H8	114.343

	hartrees
Energy at 0K	-224.657321
Energy at 298.15K
HF Energy	-223.979240
Nuclear repulsion energy	123.385043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3762	3652
2	A₁	3635	3528
3	A₁	1841	1787
4	A₁	1657	1609
5	A₁	1164	1129
6	A₁	988	959
7	A₁	481	467
8	A₂	367	356
9	A₂	509i	494i
10	B₁	759	736
11	B₁	574	557
12	B₁	408i	396i
13	B₂	3760	3650
14	B₂	3626	3520
15	B₂	1655	1607
16	B₂	1464	1421
17	B₂	1008	979
18	B₂	558	542

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.370
N3	1.158	-0.601
N4	-1.158	-0.601
H5	2.029	-0.092
H6	1.182	-1.610
H7	-2.029	-0.092
H8	-1.182	-1.610

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2276	1.3764	1.3764	2.0427	2.1143	2.0427	2.1143
O2	1.2276		2.2865	2.2865	2.5011	3.2064	2.5011	3.2064
N3	1.3764	2.2865		2.3161	1.0092	1.0091	3.2277	2.5486
N4	1.3764	2.2865	2.3161		3.2277	2.5486	1.0092	1.0091
H5	2.0427	2.5011	1.0092	3.2277		1.7384	4.0584	3.5524
H6	2.1143	3.2064	1.0091	2.5486	1.7384		3.5524	2.3648
H7	2.0427	2.5011	3.2277	1.0092	4.0584	3.5524		1.7384
H8	2.1143	3.2064	2.5486	1.0091	3.5524	2.3648	1.7384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.966	C1	N3	H6	124.100
C1	N4	H7	116.966	C1	N4	H8	124.100
O2	C1	N3	122.717	O2	C1	N4	122.717
N3	C1	N4	114.566	H5	N3	H6	118.934
H7	N4	H8	118.934

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)