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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2829	3005	215.22
2	A	2809	2984	65.00
3	A	1794	1906	643.58
4	A	1601	1701	1.27
5	A	1183	1257	3.26
6	A	1056	1122	3.99
7	A	584	621	73.17
8	A	427	454	0.29
9	A	347	368	78.50
10	B	2821	2997	75.77
11	B	2807	2982	280.35
12	B	1599	1698	103.94
13	B	1443	1533	446.03
14	B	1102	1171	10.71
15	B	694	737	514.84
16	B	560	595	395.95
17	B	485	515	53.04
18	B	337	358	24.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.142
O2	0.000	0.000	1.361
N3	0.000	1.201	-0.607
N4	0.000	-1.201	-0.607
H5	0.211	2.042	-0.078
H6	0.372	1.213	-1.544
H7	-0.211	-2.042	-0.078
H8	-0.372	-1.213	-1.544

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2198	1.4153	1.4153	2.0646	2.1099	2.0646	2.1099
O2	1.2198		2.3058	2.3058	2.5074	3.1704	2.5074	3.1704
N3	1.4153	2.3058		2.4026	1.0151	1.0084	3.2928	2.6167
N4	1.4153	2.3058	2.4026		3.2928	2.6167	1.0151	1.0084
H5	2.0646	2.5074	1.0151	3.2928		1.6912	4.1057	3.6172
H6	2.1099	3.1704	1.0084	2.6167	1.6912		3.6172	2.5382
H7	2.0646	2.5074	3.2928	1.0151	4.1057	3.6172		1.6912
H8	2.1099	3.1704	2.6167	1.0084	3.6172	2.5382	1.6912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.327	C1	N3	H6	120.098
C1	N4	H7	115.327	C1	N4	H8	120.098
O2	C1	N3	121.920	O2	C1	N4	121.920
N3	C1	N4	116.160	H5	N3	H6	113.396
H7	N4	H8	113.396

	hartrees
Energy at 0K
Energy at 298.15K	-0.076737
HF Energy	-0.076737
Nuclear repulsion energy	88.272128

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PM6

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2852	3030	332.41
2	A'	2822	2998	10.61
3	A'	1788	1899	704.39
4	A'	1604	1704	2.43
5	A'	1164	1237	9.97
6	A'	1057	1123	3.20
7	A'	646	686	56.50
8	A'	433	460	0.88
9	A'	430	457	136.94
10	A'	127	135	1029.35
11	A"	2841	3018	5.83
12	A"	2818	2993	379.13
13	A"	1591	1690	153.04
14	A"	1460	1551	553.80
15	A"	1056	1122	2.39
16	A"	491	522	28.26
17	A"	367	390	0.00
18	A"	412i	438i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.139	0.000
O2	0.000	1.361	0.000
N3	0.000	-0.597	1.194
N4	0.000	-0.597	-1.194
H5	0.000	-0.092	2.067
H6	-0.000	-1.595	1.242
H7	0.000	-0.092	-2.067
H8	-0.000	-1.595	-1.242

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2223	1.4026	1.4026	2.0795	2.1331	2.0795	2.1331
O2	1.2223		2.2933	2.2933	2.5263	3.2067	2.5263	3.2067
N3	1.4026	2.2933		2.3885	1.0080	0.9997	3.2998	2.6332
N4	1.4026	2.2933	2.3885		3.2998	2.6332	1.0080	0.9997
H5	2.0795	2.5263	1.0080	3.2998		1.7146	4.1334	3.6345
H6	2.1331	3.2067	0.9997	2.6332	1.7146		3.6345	2.4846
H7	2.0795	2.5263	3.2998	1.0080	4.1334	3.6345		1.7146
H8	2.1331	3.2067	2.6332	0.9997	3.6345	2.4846	1.7146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.314	C1	N3	H6	124.383
C1	N4	H7	118.314	C1	N4	H8	124.383
O2	C1	N3	121.628	O2	C1	N4	121.628
N3	C1	N4	116.743	H5	N3	H6	117.303
H7	N4	H8	117.303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2852	3030	332.36
2	A₁	2822	2998	10.73
3	A₁	1787	1899	704.29
4	A₁	1604	1704	2.42
5	A₁	1164	1237	9.94
6	A₁	1057	1123	3.21
7	A₁	433	460	0.88
8	A₂	368	391	0.00
9	A₂	412i	438i	0.00
10	B₁	646	686	56.73
11	B₁	431	458	137.33
12	B₁	125	133	1028.85
13	B₂	2841	3018	5.50
14	B₂	2817	2993	379.54
15	B₂	1591	1690	152.98
16	B₂	1460	1551	553.75
17	B₂	1056	1122	2.40
18	B₂	491	522	28.25

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.305	C1	N3	H6	124.370
C1	N4	H7	118.305	C1	N4	H8	124.370
O2	C1	N3	121.625	O2	C1	N4	121.625
N3	C1	N4	116.750	H5	N3	H6	117.325
H7	N4	H8	117.325

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2223	1.4026	1.4026	2.0795	2.1330	2.0795	2.1330
O2	1.2223		2.2933	2.2933	2.5262	3.2066	2.5262	3.2066
N3	1.4026	2.2933		2.3886	1.0081	0.9996	3.2999	2.6332
N4	1.4026	2.2933	2.3886		3.2999	2.6332	1.0081	0.9996
H5	2.0795	2.5262	1.0081	3.2999		1.7148	4.1334	3.6345
H6	2.1330	3.2066	0.9996	2.6332	1.7148		3.6345	2.4844
H7	2.0795	2.5262	3.2999	1.0081	4.1334	3.6345		1.7148
H8	2.1330	3.2066	2.6332	0.9996	3.6345	2.4844	1.7148

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: PM6

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)