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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	-224.915322
Energy at 298.15K	-224.921558
HF Energy	-224.085233
Nuclear repulsion energy	124.175079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3576	50.02
2	A	3625	3469	5.26
3	A	1853	1773	482.14
4	A	1664	1593	0.01
5	A	1211	1159	5.36
6	A	973	931	11.67
7	A	591	566	82.88
8	A	482	461	1.39
9	A	382	365	72.61
10	B	3736	3576	28.71
11	B	3622	3466	57.99
12	B	1670	1598	183.69
13	B	1445	1383	209.61
14	B	1082	1035	25.66
15	B	807	772	65.83
16	B	593	567	95.61
17	B	553	529	189.11
18	B	454	435	93.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
O2	0.000	0.000	1.354
N3	0.000	1.158	-0.610
N4	0.000	-1.158	-0.610
H5	0.228	1.975	-0.071
H6	0.448	1.115	-1.508
H7	-0.228	-1.975	-0.071
H8	-0.448	-1.115	-1.508

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2091	1.3820	1.3820	1.9998	2.0437	1.9998	2.0437
O2	1.2091		2.2798	2.2798	2.4462	3.1043	2.4462	3.1043
N3	1.3820	2.2798		2.3154	1.0049	1.0046	3.1868	2.4847
N4	1.3820	2.2798	2.3154		3.1868	2.4847	1.0049	1.0046
H5	1.9998	2.4462	1.0049	3.1868		1.6889	3.9762	3.4742
H6	2.0437	3.1043	1.0046	2.4847	1.6889		3.4742	2.4035
H7	1.9998	2.4462	3.1868	1.0049	3.9762	3.4742		1.6889
H8	2.0437	3.1043	2.4847	1.0046	3.4742	2.4035	1.6889

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCD/aug-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	112.865	C1	N3	H6	116.927
C1	N4	H7	112.865	C1	N4	H8	116.927
O2	C1	N3	123.103	O2	C1	N4	123.103
N3	C1	N4	113.794	H5	N3	H6	114.366
H7	N4	H8	114.366

	hartrees
Energy at 0K	-224.913725
Energy at 298.15K	-224.919553
HF Energy	-224.084051
Nuclear repulsion energy	124.239993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3606	54.87
2	A'	3649	3492	9.15
3	A'	1840	1761	513.97
4	A'	1673	1601	11.32
5	A'	1203	1151	5.28
6	A'	981	939	15.84
7	A'	797	763	25.38
8	A'	547	523	32.46
9	A'	489	468	23.50
10	A'	417	399	338.86
11	A"	3765	3603	30.77
12	A"	3641	3485	64.26
13	A"	1662	1590	208.03
14	A"	1449	1387	211.76
15	A"	1047	1002	21.21
16	A"	585	560	25.56
17	A"	422	404	71.93
18	A"	192	184	34.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.141	0.000
O2	0.038	1.352	0.000
N3	0.038	-0.600	1.160
N4	0.038	-0.600	-1.160
H5	-0.168	-0.074	1.989
H6	-0.277	-1.552	1.151
H7	-0.168	-0.074	-1.989
H8	-0.277	-1.552	-1.151

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2110	1.3768	1.3768	2.0085	2.0674	2.0085	2.0674
O2	1.2110		2.2706	2.2706	2.4560	3.1394	2.4560	3.1394
N3	1.3768	2.2706		2.3197	1.0031	1.0023	3.1991	2.5193
N4	1.3768	2.2706	2.3197		3.1991	2.5193	1.0031	1.0023
H5	2.0085	2.4560	1.0031	3.1991		1.7019	3.9779	3.4724
H6	2.0674	3.1394	1.0023	2.5193	1.7019		3.4724	2.3030
H7	2.0085	2.4560	3.1991	1.0031	3.9779	3.4724		1.7019
H8	2.0674	3.1394	2.5193	1.0023	3.4724	2.3030	1.7019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.190	C1	N3	H6	119.854
C1	N4	H7	114.190	C1	N4	H8	119.854
O2	C1	N3	122.537	O2	C1	N4	122.537
N3	C1	N4	114.792	H5	N3	H6	116.132
H7	N4	H8	116.132

	hartrees
Energy at 0K	-224.912902
Energy at 298.15K
HF Energy	-224.084069
Nuclear repulsion energy	124.434296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3815	3651	74.01
2	A₁	3683	3524	10.18
3	A₁	1827	1749	568.01
4	A₁	1656	1584	0.80
5	A₁	1167	1117	1.17
6	A₁	991	949	15.24
7	A₁	486	465	2.78
8	A₂	379	363	0.00
9	A₂	411i	393i	0.00
10	B₁	797	763	5.52
11	B₁	574	549	7.48
12	B₁	322i	308i	444.63
13	B₂	3813	3649	37.56
14	B₂	3676	3517	91.81
15	B₂	1655	1584	279.01
16	B₂	1454	1391	227.32
17	B₂	1012	968	13.78
18	B₂	577	552	15.01

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2131	1.3679	1.3679	2.0295	2.0913	2.0295	2.0913
O2	1.2131		2.2643	2.2643	2.4798	3.1706	2.4798	3.1706
N3	1.3679	2.2643		2.3068	1.0000	0.9990	3.2098	2.5279
N4	1.3679	2.2643	2.3068		3.2098	2.5279	1.0000	0.9990
H5	2.0295	2.4798	1.0000	3.2098		1.7264	4.0328	3.5225
H6	2.0913	3.1706	0.9990	2.5279	1.7264		3.5225	2.3376
H7	2.0295	2.4798	3.2098	1.0000	4.0328	3.5225		1.7264
H8	2.0913	3.1706	2.5279	0.9990	3.5225	2.3376	1.7264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.140	C1	N3	H6	123.402
C1	N4	H7	117.140	C1	N4	H8	123.402
O2	C1	N3	122.519	O2	C1	N4	122.519
N3	C1	N4	114.962	H5	N3	H6	119.458
H7	N4	H8	119.458

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)