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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	-224.718348
Energy at 298.15K	-224.724731
HF Energy	-224.040412
Nuclear repulsion energy	123.850346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3735	3567	23.79
2	A	3628	3465	2.88
3	A	1903	1817	422.88
4	A	1717	1640	0.14
5	A	1243	1187	4.63
6	A	974	931	6.52
7	A	715	682	148.15
8	A	486	464	2.85
9	A	414	396	83.67
10	B	3735	3567	17.05
11	B	3625	3462	35.91
12	B	1722	1645	200.85
13	B	1464	1398	199.33
14	B	1114	1064	25.15
15	B	842	804	189.29
16	B	622	594	308.64
17	B	584	558	28.28
18	B	466	445	16.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.150
O2	0.000	0.000	1.357
N3	0.000	1.159	-0.618
N4	0.000	-1.159	-0.618
H5	0.219	1.974	-0.068
H6	0.517	1.109	-1.482
H7	-0.219	-1.974	-0.068
H8	-0.517	-1.109	-1.482

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2073	1.3907	1.3907	1.9982	2.0397	1.9982	2.0397
O2	1.2073		2.2904	2.2904	2.4445	3.0917	2.4445	3.0917
N3	1.3907	2.2904		2.3187	1.0074	1.0079	3.1891	2.4819
N4	1.3907	2.2904	2.3187		3.1891	2.4819	1.0074	1.0079
H5	1.9982	2.4445	1.0074	3.1891		1.6845	3.9727	3.4712
H6	2.0397	3.0917	1.0079	2.4819	1.6845		3.4712	2.4474
H7	1.9982	2.4445	3.1891	1.0074	3.9727	3.4712		1.6845
H8	2.0397	3.0917	2.4819	1.0079	3.4712	2.4474	1.6845

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCD/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.877	C1	N3	H6	115.588
C1	N4	H7	111.877	C1	N4	H8	115.588
O2	C1	N3	123.522	O2	C1	N4	123.522
N3	C1	N4	112.956	H5	N3	H6	113.414
H7	N4	H8	113.414

	hartrees
Energy at 0K	-224.715381
Energy at 298.15K	-224.721414
HF Energy	-224.038174
Nuclear repulsion energy	123.885996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3763	3594	24.60
2	A'	3652	3488	9.83
3	A'	1889	1804	458.04
4	A'	1727	1649	23.83
5	A'	1237	1181	5.95
6	A'	982	938	12.37
7	A'	808	772	78.36
8	A'	578	552	248.34
9	A'	525	501	97.66
10	A'	471	449	104.03
11	A"	3760	3591	20.48
12	A"	3643	3480	33.47
13	A"	1711	1634	196.51
14	A"	1469	1403	212.90
15	A"	1071	1023	23.75
16	A"	592	565	43.78
17	A"	499	477	145.45
18	A"	225	215	14.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.144	0.000
O2	0.044	1.353	0.000
N3	0.044	-0.606	1.165
N4	0.044	-0.606	-1.165
H5	-0.180	-0.068	1.985
H6	-0.331	-1.539	1.156
H7	-0.180	-0.068	-1.985
H8	-0.331	-1.539	-1.156

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2092	1.3855	1.3855	2.0048	2.0698	2.0048	2.0698
O2	1.2092		2.2786	2.2786	2.4509	3.1366	2.4509	3.1366
N3	1.3855	2.2786		2.3292	1.0058	1.0057	3.2026	2.5291
N4	1.3855	2.2786	2.3292		3.2026	2.5291	1.0058	1.0057
H5	2.0048	2.4509	1.0058	3.2026		1.6950	3.9691	3.4713
H6	2.0698	3.1366	1.0057	2.5291	1.6950		3.4713	2.3120
H7	2.0048	2.4509	3.2026	1.0058	3.9691	3.4713		1.6950
H8	2.0698	3.1366	2.5291	1.0057	3.4713	2.3120	1.6950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.969	C1	N3	H6	119.048
C1	N4	H7	112.969	C1	N4	H8	119.048
O2	C1	N3	122.698	O2	C1	N4	122.698
N3	C1	N4	114.395	H5	N3	H6	114.843
H7	N4	H8	114.843

	hartrees
Energy at 0K	-224.713368
Energy at 298.15K
HF Energy	-224.038195
Nuclear repulsion energy	124.119097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3825	3654	46.88
2	A₁	3698	3532	9.31
3	A₁	1874	1790	537.56
4	A₁	1705	1629	1.27
5	A₁	1189	1136	0.35
6	A₁	997	953	11.96
7	A₁	493	471	2.58
8	A₂	359	343	0.00
9	A₂	543i	519i	0.00
10	B₁	790	754	7.24
11	B₁	569	543	12.40
12	B₁	440i	420i	603.82
13	B₂	3823	3651	29.48
14	B₂	3690	3525	67.09
15	B₂	1698	1622	290.31
16	B₂	1474	1408	251.60
17	B₂	1028	982	11.27
18	B₂	577	551	15.49

Atom	y (Å)	z (Å)
C1	0.000	0.146
O2	0.000	1.358
N3	1.156	-0.597
N4	-1.156	-0.597
H5	2.021	-0.092
H6	1.179	-1.598
H7	-2.021	-0.092
H8	-1.179	-1.598

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2121	1.3736	1.3736	2.0353	2.1047	2.0353	2.1047
O2	1.2121		2.2706	2.2706	2.4878	3.1821	2.4878	3.1821
N3	1.3736	2.2706		2.3113	1.0019	1.0014	3.2168	2.5401
N4	1.3736	2.2706	2.3113		3.2168	2.5401	1.0019	1.0014
H5	2.0353	2.4878	1.0019	3.2168		1.7252	4.0427	3.5366
H6	2.1047	3.1821	1.0014	2.5401	1.7252		3.5366	2.3577
H7	2.0353	2.4878	3.2168	1.0019	4.0427	3.5366		1.7252
H8	2.1047	3.1821	2.5401	1.0014	3.5366	2.3577	1.7252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.055	C1	N3	H6	124.048
C1	N4	H7	117.055	C1	N4	H8	124.048
O2	C1	N3	122.720	O2	C1	N4	122.720
N3	C1	N4	114.560	H5	N3	H6	118.896
H7	N4	H8	118.896

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCD/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)