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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	-224.318188
Energy at 298.15K	-224.324233
HF Energy	-223.883919
Nuclear repulsion energy	121.675959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3580	41.20
2	A	3628	3447	7.95
3	A	1762	1674	276.36
4	A	1700	1615	71.13
5	A	1180	1121	2.91
6	A	959	911	8.86
7	A	522	496	25.41
8	A	481	457	15.81
9	A	314	298	79.19
10	B	3767	3579	30.94
11	B	3623	3442	62.85
12	B	1708	1623	191.08
13	B	1464	1391	294.55
14	B	1067	1013	21.73
15	B	734	698	141.65
16	B	573	544	312.12
17	B	561	533	16.23
18	B	447	425	353.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.138
O2	0.000	0.000	1.400
N3	0.000	1.171	-0.619
N4	0.000	-1.171	-0.619
H5	0.028	2.037	-0.101
H6	0.328	1.183	-1.574
H7	-0.028	-2.037	-0.101
H8	-0.328	-1.183	-1.574

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2620	1.3942	1.3942	2.0506	2.1062	2.0506	2.1062
O2	1.2620		2.3339	2.3339	2.5296	3.2169	2.5296	3.2169
N3	1.3942	2.3339		2.3415	1.0096	1.0094	3.2491	2.5609
N4	1.3942	2.3339	2.3415		3.2491	2.5609	1.0096	1.0094
H5	2.0506	2.5296	1.0096	3.2491		1.7289	4.0734	3.5582
H6	2.1062	3.2169	1.0094	2.5609	1.7289		3.5582	2.4549
H7	2.0506	2.5296	3.2491	1.0096	4.0734	3.5582		1.7289
H8	2.1062	3.2169	2.5609	1.0094	3.5582	2.4549	1.7289

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2=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	116.179	C1	N3	H6	121.563
C1	N4	H7	116.179	C1	N4	H8	121.563
O2	C1	N3	122.885	O2	C1	N4	122.885
N3	C1	N4	114.230	H5	N3	H6	117.816
H7	N4	H8	117.816

	hartrees
Energy at 0K	-224.317768
Energy at 298.15K
HF Energy	-223.885584
Nuclear repulsion energy	121.744331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3598	46.00
2	A'	3645	3463	10.32
3	A'	1760	1672	306.28
4	A'	1700	1615	78.01
5	A'	1171	1113	1.95
6	A'	964	916	9.64
7	A'	718	682	59.32
8	A'	562	534	106.99
9	A'	485	461	2.34
10	A'	349	332	765.28
11	A"	3784	3596	35.37
12	A"	3638	3457	69.21
13	A"	1703	1618	201.52
14	A"	1467	1394	311.69
15	A"	1033	982	15.99
16	A"	560	532	12.96
17	A"	433	412	0.00
18	A"	251i	239i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.136	0.000
O2	-0.000	1.399	0.000
N3	-0.000	-0.611	1.172
N4	-0.000	-0.611	-1.172
H5	0.000	-0.104	2.043
H6	0.000	-1.619	1.197
H7	0.000	-0.104	-2.043
H8	0.000	-1.619	-1.197

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2630	1.3902	1.3902	2.0571	2.1241	2.0571	2.1241
O2	1.2630		2.3271	2.3271	2.5360	3.2465	2.5360	3.2465
N3	1.3902	2.3271		2.3447	1.0081	1.0079	3.2554	2.5746
N4	1.3902	2.3271	2.3447		3.2554	2.5746	1.0081	1.0079
H5	2.0571	2.5360	1.0081	3.2554		1.7357	4.0863	3.5770
H6	2.1241	3.2465	1.0079	2.5746	1.7357		3.5770	2.3938
H7	2.0571	2.5360	3.2554	1.0081	4.0863	3.5770		1.7357
H8	2.1241	3.2465	2.5746	1.0079	3.5770	2.3938	1.7357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.237	C1	N3	H6	123.906
C1	N4	H7	117.237	C1	N4	H8	123.906
O2	C1	N3	122.511	O2	C1	N4	122.511
N3	C1	N4	114.978	H5	N3	H6	118.856
H7	N4	H8	118.856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3787	3598	45.88
2	A₁	3645	3463	10.38
3	A₁	1759	1672	307.00
4	A₁	1700	1615	77.33
5	A₁	1171	1113	1.94
6	A₁	963	915	9.66
7	A₁	485	461	2.33
8	A₂	432	411	0.00
9	A₂	251i	239i	0.00
10	B₁	718	682	59.10
11	B₁	562	534	105.44
12	B₁	349	331	767.16
13	B₂	3785	3596	35.66
14	B₂	3638	3457	69.02
15	B₂	1702	1617	201.28
16	B₂	1467	1393	311.65
17	B₂	1033	982	16.06
18	B₂	559	532	12.95

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2630	1.3904	1.3904	2.0574	2.1239	2.0574	2.1239
O2	1.2630		2.3272	2.3272	2.5364	3.2464	2.5364	3.2464
N3	1.3904	2.3272		2.3449	1.0080	1.0079	3.2556	2.5743
N4	1.3904	2.3272	2.3449		3.2556	2.5743	1.0080	1.0079
H5	2.0574	2.5364	1.0080	3.2556		1.7358	4.0867	3.5766
H6	2.1239	3.2464	1.0079	2.5743	1.7358		3.5766	2.3929
H7	2.0574	2.5364	3.2556	1.0080	4.0867	3.5766		1.7358
H8	2.1239	3.2464	2.5743	1.0079	3.5766	2.3929	1.7358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.252	C1	N3	H6	123.876
C1	N4	H7	117.252	C1	N4	H8	123.876
O2	C1	N3	122.512	O2	C1	N4	122.512
N3	C1	N4	114.975	H5	N3	H6	118.872
H7	N4	H8	118.872

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2=FULL/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)