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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	-224.347259
Energy at 298.15K	-224.352871
HF Energy	-223.926566
Nuclear repulsion energy	120.802118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3776	3645	52.73
2	A	3624	3499	10.65
3	A	1727	1667	275.80
4	A	1664	1607	180.69
5	A	1160	1120	3.28
6	A	935	903	11.40
7	A	470	454	3.36
8	A	431	416	2.98
9	A	133	128	23.91
10	B	3773	3642	31.13
11	B	3619	3493	80.67
12	B	1679	1621	186.55
13	B	1432	1382	342.31
14	B	1030	994	21.78
15	B	723	698	47.74
16	B	551	532	135.63
17	B	534	516	16.39
18	B	412	398	673.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.139
O2	0.000	0.000	1.410
N3	-0.011	1.183	-0.618
N4	0.011	-1.183	-0.618
H5	0.000	2.058	-0.108
H6	0.140	1.197	-1.620
H7	0.000	-2.058	-0.108
H8	-0.140	-1.197	-1.620

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2703	1.4044	1.4044	2.0730	2.1326	2.0730	2.1326
O2	1.2703		2.3474	2.3474	2.5571	3.2605	2.5571	3.2605
N3	1.4044	2.3474		2.3651	1.0137	1.0131	3.2807	2.5853
N4	1.4044	2.3474	2.3651		3.2807	2.5853	1.0137	1.0131
H5	2.0730	2.5571	1.0137	3.2807		1.7456	4.1165	3.5924
H6	2.1326	3.2605	1.0131	2.5853	1.7456		3.5924	2.4111
H7	2.0730	2.5571	3.2807	1.0137	4.1165	3.5924		1.7456
H8	2.1326	3.2605	2.5853	1.0131	3.5924	2.4111	1.7456

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2/SDD

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	117.114	C1	N3	H6	122.990
C1	N4	H7	117.114	C1	N4	H8	122.990
O2	C1	N3	122.641	O2	C1	N4	122.641
N3	C1	N4	114.717	H5	N3	H6	118.921
H7	N4	H8	118.921

	hartrees
Energy at 0K	-224.347250
Energy at 298.15K
HF Energy	-223.926901
Nuclear repulsion energy	120.829714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3781	3650	54.52
2	A'	3628	3502	10.98
3	A'	1727	1668	277.83
4	A'	1665	1607	187.92
5	A'	1159	1119	3.19
6	A'	937	904	11.95
7	A'	723	698	37.97
8	A'	551	532	102.37
9	A'	471	454	2.35
10	A'	393	380	741.87
11	A"	3778	3647	31.57
12	A"	3622	3497	83.10
13	A"	1679	1620	187.76
14	A"	1434	1384	349.03
15	A"	1025	989	20.77
16	A"	535	516	12.72
17	A"	413	398	0.00
18	A"	89i	86i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.138	0.000
O2	-0.000	1.409	0.000
N3	0.000	-0.616	1.183
N4	0.000	-0.616	-1.183
H5	0.000	-0.108	2.059
H6	0.000	-1.629	1.200
H7	0.000	-0.108	-2.059
H8	0.000	-1.629	-1.200

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2705	1.4032	1.4032	2.0738	2.1363	2.0738	2.1363
O2	1.2705		2.3456	2.3456	2.5574	3.2663	2.5574	3.2663
N3	1.4032	2.3456		2.3658	1.0133	1.0127	3.2818	2.5890
N4	1.4032	2.3456	2.3658		3.2818	2.5890	1.0133	1.0127
H5	2.0738	2.5574	1.0133	3.2818		1.7472	4.1184	3.5967
H6	2.1363	3.2663	1.0127	2.5890	1.7472		3.5967	2.3998
H7	2.0738	2.5574	3.2818	1.0133	4.1184	3.5967		1.7472
H8	2.1363	3.2663	2.5890	1.0127	3.5967	2.3998	1.7472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.313	C1	N3	H6	123.508
C1	N4	H7	117.313	C1	N4	H8	123.508
O2	C1	N3	122.545	O2	C1	N4	122.545
N3	C1	N4	114.910	H5	N3	H6	119.179
H7	N4	H8	119.179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3781	3650	54.42
2	A₁	3629	3503	10.94
3	A₁	1727	1667	279.16
4	A₁	1665	1607	186.68
5	A₁	1159	1119	3.15
6	A₁	936	904	12.01
7	A₁	471	454	2.35
8	A₂	411	397	0.00
9	A₂	92i	89i	0.00
10	B₁	723	698	37.75
11	B₁	551	531	101.11
12	B₁	393	379	743.55
13	B₂	3778	3647	31.71
14	B₂	3623	3497	83.11
15	B₂	1678	1620	187.31
16	B₂	1433	1383	349.05
17	B₂	1024	989	20.91
18	B₂	535	516	12.70

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2704	1.4035	1.4035	2.0744	2.1361	2.0744	2.1361
O2	1.2704		2.3456	2.3456	2.5580	3.2661	2.5580	3.2661
N3	1.4035	2.3456		2.3663	1.0133	1.0126	3.2824	2.5888
N4	1.4035	2.3456	2.3663		3.2824	2.5888	1.0133	1.0126
H5	2.0744	2.5580	1.0133	3.2824		1.7473	4.1193	3.5965
H6	2.1361	3.2661	1.0126	2.5888	1.7473		3.5965	2.3989
H7	2.0744	2.5580	3.2824	1.0133	4.1193	3.5965		1.7473
H8	2.1361	3.2661	2.5888	1.0126	3.5965	2.3989	1.7473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.344	C1	N3	H6	123.468
C1	N4	H7	117.344	C1	N4	H8	123.468
O2	C1	N3	122.543	O2	C1	N4	122.543
N3	C1	N4	114.913	H5	N3	H6	119.189
H7	N4	H8	119.189

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2/SDD

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)