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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	-224.896487
Energy at 298.15K	-224.902757
HF Energy	-224.080845
Nuclear repulsion energy	124.220479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3743	3495	41.82
2	A	3631	3391	4.64
3	A	1878	1753	431.62
4	A	1659	1549	0.25
5	A	1213	1132	4.33
6	A	972	908	9.40
7	A	619	578	102.06
8	A	480	448	1.33
9	A	394	368	74.60
10	B	3743	3495	25.86
11	B	3628	3387	53.50
12	B	1667	1556	182.83
13	B	1449	1353	194.42
14	B	1086	1014	22.91
15	B	813	759	83.60
16	B	594	555	121.82
17	B	560	523	180.91
18	B	453	423	71.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
O2	0.000	0.000	1.354
N3	0.000	1.157	-0.612
N4	0.000	-1.157	-0.612
H5	0.236	1.970	-0.072
H6	0.472	1.106	-1.498
H7	-0.236	-1.970	-0.072
H8	-0.472	-1.106	-1.498

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2069	1.3838	1.3838	1.9958	2.0373	1.9958	2.0373
O2	1.2069		2.2814	2.2814	2.4431	3.0947	2.4431	3.0947
N3	1.3838	2.2814		2.3133	1.0043	1.0042	3.1814	2.4750
N4	1.3838	2.2814	2.3133		3.1814	2.4750	1.0043	1.0042
H5	1.9958	2.4431	1.0043	3.1814		1.6833	3.9674	3.4630
H6	2.0373	3.0947	1.0042	2.4750	1.6833		3.4630	2.4048
H7	1.9958	2.4431	3.1814	1.0043	3.9674	3.4630		1.6833
H8	2.0373	3.0947	2.4750	1.0042	3.4630	2.4048	1.6833

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCD/cc-pVTZ

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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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	112.415	C1	N3	H6	116.209
C1	N4	H7	112.415	C1	N4	H8	116.209
O2	C1	N3	123.291	O2	C1	N4	123.291
N3	C1	N4	113.417	H5	N3	H6	113.879
H7	N4	H8	113.879

	hartrees
Energy at 0K	-224.894599
Energy at 298.15K	-224.900510
HF Energy	-224.079409
Nuclear repulsion energy	124.276265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3772	3522	45.22
2	A'	3654	3412	10.41
3	A'	1866	1742	459.25
4	A'	1672	1561	15.74
5	A'	1209	1129	4.60
6	A'	981	916	13.78
7	A'	800	747	35.85
8	A'	547	510	53.25
9	A'	496	464	82.15
10	A'	446	416	256.64
11	A"	3769	3519	27.95
12	A"	3646	3405	54.98
13	A"	1658	1548	199.91
14	A"	1453	1357	194.83
15	A"	1050	980	19.95
16	A"	587	548	29.11
17	A"	447	417	101.73
18	A"	210	196	30.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.143	0.000
O2	0.041	1.351	0.000
N3	0.041	-0.603	1.160
N4	0.041	-0.603	-1.160
H5	-0.183	-0.074	1.982
H6	-0.306	-1.542	1.144
H7	-0.183	-0.074	-1.982
H8	-0.306	-1.542	-1.144

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2086	1.3789	1.3789	2.0029	2.0615	2.0029	2.0615
O2	1.2086		2.2720	2.2720	2.4514	3.1309	2.4514	3.1309
N3	1.3789	2.2720		2.3190	1.0026	1.0019	3.1931	2.5121
N4	1.3789	2.2720	2.3190		3.1931	2.5121	1.0026	1.0019
H5	2.0029	2.4514	1.0026	3.1931		1.6945	3.9631	3.4554
H6	2.0615	3.1309	1.0019	2.5121	1.6945		3.4554	2.2883
H7	2.0029	2.4514	3.1931	1.0026	3.9631	3.4554		1.6945
H8	2.0615	3.1309	2.5121	1.0019	3.4554	2.2883	1.6945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.550	C1	N3	H6	119.118
C1	N4	H7	113.550	C1	N4	H8	119.118
O2	C1	N3	122.685	O2	C1	N4	122.685
N3	C1	N4	114.468	H5	N3	H6	115.418
H7	N4	H8	115.418

	hartrees
Energy at 0K	-224.893395
Energy at 298.15K
HF Energy	-224.079340
Nuclear repulsion energy	124.509289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3831	3577	69.05
2	A₁	3697	3452	10.62
3	A₁	1851	1729	520.88
4	A₁	1655	1545	3.41
5	A₁	1170	1092	0.60
6	A₁	994	928	13.18
7	A₁	485	453	2.46
8	A₂	377	352	0.00
9	A₂	445i	415i	0.00
10	B₁	797	745	5.95
11	B₁	574	536	8.35
12	B₁	351i	328i	445.09
13	B₂	3828	3574	36.65
14	B₂	3690	3445	86.33
15	B₂	1654	1544	285.29
16	B₂	1461	1364	209.89
17	B₂	1013	946	12.49
18	B₂	577	539	14.91

Atom	y (Å)	z (Å)
C1	0.000	0.144
O2	0.000	1.355
N3	1.152	-0.595
N4	-1.152	-0.595
H5	2.015	-0.092
H6	1.164	-1.593
H7	-2.015	-0.092
H8	-1.164	-1.593

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2113	1.3681	1.3681	2.0284	2.0907	2.0284	2.0907
O2	1.2113		2.2645	2.2645	2.4806	3.1693	2.4806	3.1693
N3	1.3681	2.2645		2.3031	0.9988	0.9978	3.2058	2.5217
N4	1.3681	2.2645	2.3031		3.2058	2.5217	0.9988	0.9978
H5	2.0284	2.4806	0.9988	3.2058		1.7246	4.0293	3.5153
H6	2.0907	3.1693	0.9978	2.5217	1.7246		3.5153	2.3288
H7	2.0284	2.4806	3.2058	0.9988	4.0293	3.5153		1.7246
H8	2.0907	3.1693	2.5217	0.9978	3.5153	2.3288	1.7246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.105	C1	N3	H6	123.417
C1	N4	H7	117.105	C1	N4	H8	123.417
O2	C1	N3	122.678	O2	C1	N4	122.678
N3	C1	N4	114.644	H5	N3	H6	119.477
H7	N4	H8	119.477

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)