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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	-224.774852
Energy at 298.15K	-224.781093
HF Energy	-224.014671
Nuclear repulsion energy	123.781921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3549	50.09
2	A	3634	3432	4.67
3	A	1859	1756	325.51
4	A	1640	1549	0.43
5	A	1195	1129	2.07
6	A	964	911	6.64
7	A	628	593	100.13
8	A	474	447	2.41
9	A	399	377	69.30
10	B	3756	3548	30.36
11	B	3631	3429	63.32
12	B	1646	1554	182.80
13	B	1433	1353	177.64
14	B	1068	1008	19.95
15	B	801	756	88.79
16	B	590	557	206.19
17	B	555	524	96.16
18	B	452	427	73.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.151
O2	0.000	0.000	1.365
N3	0.000	1.153	-0.616
N4	0.000	-1.153	-0.616
H5	0.216	1.976	-0.080
H6	0.443	1.114	-1.520
H7	-0.216	-1.976	-0.080
H8	-0.443	-1.114	-1.520

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2140	1.3847	1.3847	2.0016	2.0565	2.0016	2.0565
O2	1.2140		2.2923	2.2923	2.4579	3.1240	2.4579	3.1240
N3	1.3847	2.2923		2.3051	1.0066	1.0067	3.1820	2.4801
N4	1.3847	2.2923	2.3051		3.1820	2.4801	1.0066	1.0067
H5	2.0016	2.4579	1.0066	3.1820		1.6934	3.9765	3.4728
H6	2.0565	3.1240	1.0067	2.4801	1.6934		3.4728	2.3983
H7	2.0016	2.4579	3.1820	1.0066	3.9765	3.4728		1.6934
H8	2.0565	3.1240	2.4801	1.0067	3.4728	2.3983	1.6934

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2/6-31G(2df,p)

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	112.697	C1	N3	H6	117.758
C1	N4	H7	112.697	C1	N4	H8	117.758
O2	C1	N3	123.660	O2	C1	N4	123.660
N3	C1	N4	112.679	H5	N3	H6	114.514
H7	N4	H8	114.514

	hartrees
Energy at 0K	-224.772776
Energy at 298.15K	-224.778638
HF Energy	-224.013037
Nuclear repulsion energy	123.839780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3576	53.22
2	A'	3658	3455	13.66
3	A'	1851	1748	346.67
4	A'	1653	1561	18.62
5	A'	1193	1127	2.58
6	A'	972	918	10.55
7	A'	786	742	33.68
8	A'	554	523	64.59
9	A'	493	465	85.44
10	A'	447	422	238.62
11	A"	3783	3573	32.95
12	A"	3650	3447	61.00
13	A"	1636	1546	196.80
14	A"	1437	1358	176.94
15	A"	1032	974	17.42
16	A"	573	541	32.38
17	A"	446	422	104.50
18	A"	200	189	34.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.144	0.000
O2	0.043	1.360	0.000
N3	0.043	-0.607	1.160
N4	0.043	-0.607	-1.160
H5	-0.183	-0.073	1.982
H6	-0.316	-1.546	1.150
H7	-0.183	-0.073	-1.982
H8	-0.316	-1.546	-1.150

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2159	1.3825	1.3825	2.0030	2.0701	2.0030	2.0701
O2	1.2159		2.2835	2.2835	2.4559	3.1456	2.4559	3.1456
N3	1.3825	2.2835		2.3197	1.0061	1.0052	3.1948	2.5189
N4	1.3825	2.2835	2.3197		3.1948	2.5189	1.0061	1.0052
H5	2.0030	2.4559	1.0061	3.1948		1.6971	3.9638	3.4634
H6	2.0701	3.1456	1.0052	2.5189	1.6971		3.4634	2.2996
H7	2.0030	2.4559	3.1948	1.0061	3.9638	3.4634		1.6971
H8	2.0701	3.1456	2.5189	1.0052	3.4634	2.2996	1.6971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.033	C1	N3	H6	119.385
C1	N4	H7	113.033	C1	N4	H8	119.385
O2	C1	N3	122.874	O2	C1	N4	122.874
N3	C1	N4	114.057	H5	N3	H6	115.091
H7	N4	H8	115.091

	hartrees
Energy at 0K	-224.771488
Energy at 298.15K
HF Energy	-224.012923
Nuclear repulsion energy	124.094500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3846	3632	78.97
2	A₁	3703	3497	12.12
3	A₁	1847	1744	397.21
4	A₁	1635	1544	4.99
5	A₁	1154	1090	0.03
6	A₁	985	930	9.44
7	A₁	480	453	2.61
8	A₂	379	358	0.00
9	A₂	446i	421i	0.00
10	B₁	788	745	6.04
11	B₁	585	553	9.56
12	B₁	352i	333i	459.81
13	B₂	3843	3630	43.13
14	B₂	3694	3489	98.24
15	B₂	1632	1541	286.80
16	B₂	1446	1366	183.63
17	B₂	993	938	9.70
18	B₂	562	530	14.43

Atom	y (Å)	z (Å)
C1	0.000	0.145
O2	0.000	1.363
N3	1.152	-0.599
N4	-1.152	-0.599
H5	2.016	-0.093
H6	1.171	-1.600
H7	-2.016	-0.093
H8	-1.171	-1.600

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2177	1.3715	1.3715	2.0303	2.1016	2.0303	2.1016
O2	1.2177		2.2752	2.2752	2.4869	3.1858	2.4869	3.1858
N3	1.3715	2.2752		2.3036	1.0019	1.0008	3.2083	2.5292
N4	1.3715	2.2752	2.3036		3.2083	2.5292	1.0019	1.0008
H5	2.0303	2.4869	1.0019	3.2083		1.7278	4.0325	3.5256
H6	2.1016	3.1858	1.0008	2.5292	1.7278		3.5256	2.3421
H7	2.0303	2.4869	3.2083	1.0019	4.0325	3.5256		1.7278
H8	2.1016	3.1858	2.5292	1.0008	3.5256	2.3421	1.7278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.763	C1	N3	H6	123.983
C1	N4	H7	116.763	C1	N4	H8	123.983
O2	C1	N3	122.878	O2	C1	N4	122.878
N3	C1	N4	114.243	H5	N3	H6	119.254
H7	N4	H8	119.254

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)