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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	-224.897743
Energy at 298.15K	-224.903941
HF Energy	-224.090421
Nuclear repulsion energy	123.886904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3556	53.07
2	A	3614	3439	4.71
3	A	1817	1728	395.08
4	A	1632	1552	0.00
5	A	1186	1129	3.39
6	A	961	915	10.82
7	A	594	565	90.84
8	A	475	452	1.29
9	A	387	368	69.72
10	B	3737	3555	32.61
11	B	3611	3436	62.93
12	B	1638	1559	180.66
13	B	1424	1355	199.27
14	B	1059	1007	24.95
15	B	786	748	61.73
16	B	583	554	128.31
17	B	550	523	152.48
18	B	454	432	112.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.363
N3	0.000	1.154	-0.614
N4	0.000	-1.154	-0.614
H5	0.210	1.980	-0.080
H6	0.437	1.117	-1.518
H7	-0.210	-1.980	-0.080
H8	-0.437	-1.117	-1.518

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2145	1.3835	1.3835	2.0040	2.0534	2.0040	2.0534
O2	1.2145		2.2894	2.2894	2.4588	3.1210	2.4588	3.1210
N3	1.3835	2.2894		2.3090	1.0051	1.0050	3.1864	2.4835
N4	1.3835	2.2894	2.3090		3.1864	2.4835	1.0051	1.0050
H5	2.0040	2.4588	1.0051	3.1864		1.6928	3.9818	3.4751
H6	2.0534	3.1210	1.0050	2.4835	1.6928		3.4751	2.3984
H7	2.0040	2.4588	3.1864	1.0051	3.9818	3.4751		1.6928
H8	2.0534	3.1210	2.4835	1.0050	3.4751	2.3984	1.6928

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2/Def2TZVPP

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	113.106	C1	N3	H6	117.692
C1	N4	H7	113.106	C1	N4	H8	117.692
O2	C1	N3	123.441	O2	C1	N4	123.441
N3	C1	N4	113.118	H5	N3	H6	114.726
H7	N4	H8	114.726

	hartrees
Energy at 0K	-224.896079
Energy at 298.15K	-224.901912
HF Energy	-224.089106
Nuclear repulsion energy	123.925280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3581	56.08
2	A'	3635	3459	10.49
3	A'	1810	1722	421.23
4	A'	1643	1564	14.13
5	A'	1183	1126	3.26
6	A'	968	921	13.68
7	A'	776	738	22.20
8	A'	549	522	43.20
9	A'	486	463	53.54
10	A'	440	419	299.40
11	A"	3761	3578	34.83
12	A"	3628	3452	64.36
13	A"	1629	1550	198.35
14	A"	1427	1358	198.75
15	A"	1025	975	22.05
16	A"	572	545	24.37
17	A"	430	409	92.81
18	A"	203	193	32.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.024	0.140	0.000
O2	0.039	1.358	0.000
N3	0.039	-0.605	1.161
N4	0.039	-0.605	-1.161
H5	-0.188	-0.071	1.981
H6	-0.310	-1.545	1.147
H7	-0.188	-0.071	-1.981
H8	-0.310	-1.545	-1.147

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2182	1.3790	1.3790	2.0034	2.0654	2.0034	2.0654
O2	1.2182		2.2801	2.2801	2.4532	3.1408	2.4532	3.1408
N3	1.3790	2.2801		2.3214	1.0044	1.0033	3.1947	2.5163
N4	1.3790	2.2801	2.3214		3.1947	2.5163	1.0044	1.0033
H5	2.0034	2.4532	1.0044	3.1947		1.6979	3.9619	3.4599
H6	2.0654	3.1408	1.0033	2.5163	1.6979		3.4599	2.2939
H7	2.0034	2.4532	3.1947	1.0044	3.9619	3.4599		1.6979
H8	2.0654	3.1408	2.5163	1.0033	3.4599	2.2939	1.6979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.467	C1	N3	H6	119.385
C1	N4	H7	113.467	C1	N4	H8	119.385
O2	C1	N3	122.659	O2	C1	N4	122.659
N3	C1	N4	114.642	H5	N3	H6	115.494
H7	N4	H8	115.494

	hartrees
Energy at 0K	-224.895058
Energy at 298.15K
HF Energy	-224.089202
Nuclear repulsion energy	124.121401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3815	3630	79.40
2	A₁	3672	3494	10.03
3	A₁	1804	1716	478.10
4	A₁	1627	1548	1.28
5	A₁	1146	1090	0.22
6	A₁	979	931	13.15
7	A₁	479	456	2.25
8	A₂	363	345	0.00
9	A₂	431i	410i	0.00
10	B₁	773	735	1.86
11	B₁	573	545	9.25
12	B₁	342i	325i	439.79
13	B₂	3813	3628	44.20
14	B₂	3665	3487	93.22
15	B₂	1627	1548	281.55
16	B₂	1434	1364	207.63
17	B₂	991	943	14.12
18	B₂	564	537	12.65

Atom	y (Å)	z (Å)
C1	0.000	0.145
O2	0.000	1.364
N3	1.150	-0.600
N4	-1.150	-0.600
H5	2.014	-0.096
H6	1.167	-1.600
H7	-2.014	-0.096
H8	-1.167	-1.600

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2190	1.3702	1.3702	2.0281	2.0995	2.0281	2.0995
O2	1.2190		2.2760	2.2760	2.4874	3.1858	2.4874	3.1858
N3	1.3702	2.2760		2.2998	1.0001	1.0005	3.2036	2.5234
N4	1.3702	2.2760	2.2998		3.2036	2.5234	1.0001	1.0005
H5	2.0281	2.4874	1.0001	3.2036		1.7265	4.0275	3.5183
H6	2.0995	3.1858	1.0005	2.5234	1.7265		3.5183	2.3334
H7	2.0281	2.4874	3.2036	1.0001	4.0275	3.5183		1.7265
H8	2.0995	3.1858	2.5234	1.0005	3.5183	2.3334	1.7265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.796	C1	N3	H6	123.903
C1	N4	H7	116.796	C1	N4	H8	123.903
O2	C1	N3	122.941	O2	C1	N4	122.941
N3	C1	N4	114.118	H5	N3	H6	119.302
H7	N4	H8	119.302

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)