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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	-223.158822
Energy at 298.15K	-223.164859
HF Energy	-222.731206
Nuclear repulsion energy	121.920301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3700	3507	29.77
2	A	3571	3385	6.16
3	A	1782	1689	245.66
4	A	1719	1630	14.64
5	A	1188	1126	1.16
6	A	930	882	8.06
7	A	522	495	30.92
8	A	487	461	15.85
9	A	332	315	97.74
10	B	3698	3506	23.25
11	B	3565	3380	43.94
12	B	1710	1621	137.26
13	B	1412	1338	280.13
14	B	1055	1000	38.27
15	B	769	729	117.45
16	B	576	546	211.77
17	B	560	531	54.34
18	B	406	385	337.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.153
O2	0.000	0.000	1.400
N3	0.000	1.162	-0.626
N4	0.000	-1.162	-0.626
H5	0.066	2.031	-0.112
H6	0.382	1.148	-1.563
H7	-0.066	-2.031	-0.112
H8	-0.382	-1.148	-1.563

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2470	1.3991	1.3991	2.0492	2.0991	2.0492	2.0991
O2	1.2470		2.3357	2.3357	2.5328	3.2001	2.5328	3.2001
N3	1.3991	2.3357		2.3243	1.0118	1.0116	3.2349	2.5215
N4	1.3991	2.3357	2.3243		3.2349	2.5215	1.0118	1.0116
H5	2.0492	2.5328	1.0118	3.2349		1.7278	4.0641	3.5226
H6	2.0991	3.2001	1.0116	2.5215	1.7278		3.5226	2.4188
H7	2.0492	2.5328	3.2349	1.0118	4.0641	3.5226		1.7278
H8	2.0991	3.2001	2.5215	1.0116	3.5226	2.4188	1.7278

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2=FULL/3-21G*

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	115.490	C1	N3	H6	120.238
C1	N4	H7	115.490	C1	N4	H8	120.238
O2	C1	N3	123.836	O2	C1	N4	123.836
N3	C1	N4	112.329	H5	N3	H6	117.286
H7	N4	H8	117.286

	hartrees
Energy at 0K	-223.158172
Energy at 298.15K
HF Energy	-222.733146
Nuclear repulsion energy	122.077774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3542	36.96
2	A'	3602	3415	9.06
3	A'	1778	1686	288.54
4	A'	1720	1630	14.46
5	A'	1174	1113	0.45
6	A'	940	891	11.47
7	A'	772	732	72.11
8	A'	573	543	60.50
9	A'	493	468	2.00
10	A'	323	306	713.04
11	A"	3733	3539	29.71
12	A"	3594	3408	54.20
13	A"	1703	1614	150.04
14	A"	1414	1341	316.59
15	A"	1008	955	24.50
16	A"	564	535	11.84
17	A"	425	402	0.00
18	A"	264i	250i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.150	0.000
O2	0.000	1.398	0.000
N3	-0.000	-0.615	1.163
N4	-0.000	-0.615	-1.163
H5	-0.000	-0.116	2.041
H6	0.000	-1.623	1.173
H7	-0.000	-0.116	-2.041
H8	0.000	-1.623	-1.173

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2485	1.3920	1.3920	2.0581	2.1256	2.0581	2.1256
O2	1.2485		2.3247	2.3247	2.5413	3.2409	2.5413	3.2409
N3	1.3920	2.3247		2.3270	1.0090	1.0086	3.2429	2.5449
N4	1.3920	2.3247	2.3270		3.2429	2.5449	1.0090	1.0086
H5	2.0581	2.5413	1.0090	3.2429		1.7390	4.0818	3.5496
H6	2.1256	3.2409	1.0086	2.5449	1.7390		3.5496	2.3460
H7	2.0581	2.5413	3.2429	1.0090	4.0818	3.5496		1.7390
H8	2.1256	3.2409	2.5449	1.0086	3.5496	2.3460	1.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.111	C1	N3	H6	123.835
C1	N4	H7	117.111	C1	N4	H8	123.835
O2	C1	N3	123.295	O2	C1	N4	123.295
N3	C1	N4	113.410	H5	N3	H6	119.055
H7	N4	H8	119.055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3736	3542	36.93
2	A₁	3602	3415	9.04
3	A₁	1779	1687	290.29
4	A₁	1720	1631	13.02
5	A₁	1174	1113	0.43
6	A₁	940	891	11.51
7	A₁	494	468	1.99
8	A₂	424	402	0.00
9	A₂	264i	251i	0.00
10	B₁	772	732	72.13
11	B₁	573	543	60.00
12	B₁	323	306	713.61
13	B₂	3733	3539	29.70
14	B₂	3594	3407	54.15
15	B₂	1703	1614	149.80
16	B₂	1413	1340	316.52
17	B₂	1007	955	24.67
18	B₂	564	534	11.83

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2482	1.3921	1.3921	2.0584	2.1256	2.0584	2.1256
O2	1.2482		2.3248	2.3248	2.5417	3.2408	2.5417	3.2408
N3	1.3921	2.3248		2.3268	1.0091	1.0086	3.2429	2.5441
N4	1.3921	2.3248	2.3268		3.2429	2.5441	1.0091	1.0086
H5	2.0584	2.5417	1.0091	3.2429		1.7391	4.0821	3.5490
H6	2.1256	3.2408	1.0086	2.5441	1.7391		3.5490	2.3445
H7	2.0584	2.5417	3.2429	1.0091	4.0821	3.5490		1.7391
H8	2.1256	3.2408	2.5441	1.0086	3.5490	2.3445	1.7391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.121	C1	N3	H6	123.813
C1	N4	H7	117.121	C1	N4	H8	123.813
O2	C1	N3	123.310	O2	C1	N4	123.310
N3	C1	N4	113.380	H5	N3	H6	119.066
H7	N4	H8	119.066

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)