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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	-224.323905
Energy at 298.15K	-224.329934
HF Energy	-223.885331
Nuclear repulsion energy	122.090727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3607	37.58
2	A	3629	3482	8.46
3	A	1773	1701	377.21
4	A	1711	1642	43.71
5	A	1186	1138	5.89
6	A	975	935	8.63
7	A	518	497	18.28
8	A	483	464	14.99
9	A	293	282	85.42
10	B	3758	3606	27.02
11	B	3624	3477	57.74
12	B	1709	1640	201.14
13	B	1483	1423	294.49
14	B	1076	1033	18.29
15	B	745	714	153.13
16	B	572	549	246.98
17	B	567	544	65.20
18	B	444	426	398.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.136
O2	0.000	0.000	1.391
N3	0.000	1.169	-0.614
N4	0.000	-1.169	-0.614
H5	0.031	2.035	-0.096
H6	0.308	1.184	-1.575
H7	-0.031	-2.035	-0.096
H8	-0.308	-1.184	-1.575

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2541	1.3896	1.3896	2.0487	2.1037	2.0487	2.1037
O2	1.2541		2.3209	2.3209	2.5205	3.2081	2.5205	3.2081
N3	1.3896	2.3209		2.3389	1.0095	1.0093	3.2465	2.5603
N4	1.3896	2.3209	2.3389		3.2465	2.5603	1.0095	1.0093
H5	2.0487	2.5205	1.0095	3.2465		1.7292	4.0709	3.5586
H6	2.1037	3.2081	1.0093	2.5603	1.7292		3.5586	2.4460
H7	2.0487	2.5205	3.2465	1.0095	4.0709	3.5586		1.7292
H8	2.1037	3.2081	2.5603	1.0093	3.5586	2.4460	1.7292

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCD/6-31G

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	116.393	C1	N3	H6	121.745
C1	N4	H7	116.393	C1	N4	H8	121.745
O2	C1	N3	122.694	O2	C1	N4	122.694
N3	C1	N4	114.613	H5	N3	H6	117.873
H7	N4	H8	117.873

	hartrees
Energy at 0K	-224.323593
Energy at 298.15K
HF Energy	-223.886745
Nuclear repulsion energy	122.143901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3625	42.53
2	A'	3645	3497	11.00
3	A'	1765	1693	398.44
4	A'	1709	1639	57.36
5	A'	1177	1129	5.17
6	A'	980	940	9.35
7	A'	732	702	83.04
8	A'	565	542	108.80
9	A'	488	468	2.64
10	A'	368	353	769.24
11	A"	3775	3622	30.74
12	A"	3638	3491	63.96
13	A"	1703	1634	212.38
14	A"	1486	1426	311.08
15	A"	1046	1004	13.02
16	A"	567	544	15.38
17	A"	445	427	0.00
18	A"	231i	222i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.134	0.000
O2	0.001	1.390	0.000
N3	-0.000	-0.607	1.171
N4	-0.000	-0.607	-1.171
H5	-0.001	-0.098	2.041
H6	-0.001	-1.615	1.197
H7	-0.001	-0.098	-2.041
H8	-0.001	-1.615	-1.197

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2560	1.3858	1.3858	2.0539	2.1193	2.0539	2.1193
O2	1.2560		2.3153	2.3153	2.5257	3.2346	2.5257	3.2346
N3	1.3858	2.3153		2.3414	1.0081	1.0079	3.2515	2.5730
N4	1.3858	2.3153	2.3414		3.2515	2.5730	1.0081	1.0079
H5	2.0539	2.5257	1.0081	3.2515		1.7357	4.0814	3.5752
H6	2.1193	3.2346	1.0079	2.5730	1.7357		3.5752	2.3936
H7	2.0539	2.5257	3.2515	1.0081	4.0814	3.5752		1.7357
H8	2.1193	3.2346	2.5730	1.0079	3.5752	2.3936	1.7357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.306	C1	N3	H6	123.834
C1	N4	H7	117.306	C1	N4	H8	123.834
O2	C1	N3	122.350	O2	C1	N4	122.350
N3	C1	N4	115.300	H5	N3	H6	118.860
H7	N4	H8	118.860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3778	3625	42.31
2	A₁	3645	3497	11.04
3	A₁	1765	1694	400.65
4	A₁	1709	1640	55.48
5	A₁	1177	1129	5.09
6	A₁	980	940	9.37
7	A₁	488	468	2.64
8	A₂	445	427	0.00
9	A₂	230i	221i	0.00
10	B₁	732	702	82.76
11	B₁	564	541	108.79
12	B₁	369	354	769.46
13	B₂	3775	3622	30.95
14	B₂	3638	3491	63.84
15	B₂	1704	1635	212.39
16	B₂	1486	1426	310.95
17	B₂	1046	1004	13.00
18	B₂	567	544	15.38

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2558	1.3858	1.3858	2.0543	2.1191	2.0543	2.1191
O2	1.2558		2.3152	2.3152	2.5263	3.2343	2.5263	3.2343
N3	1.3858	2.3152		2.3413	1.0081	1.0079	3.2517	2.5725
N4	1.3858	2.3152	2.3413		3.2517	2.5725	1.0081	1.0079
H5	2.0543	2.5263	1.0081	3.2517		1.7356	4.0820	3.5748
H6	2.1191	3.2343	1.0079	2.5725	1.7356		3.5748	2.3927
H7	2.0543	2.5263	3.2517	1.0081	4.0820	3.5748		1.7356
H8	2.1191	3.2343	2.5725	1.0079	3.5748	2.3927	1.7356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.346	C1	N3	H6	123.812
C1	N4	H7	117.346	C1	N4	H8	123.812
O2	C1	N3	122.353	O2	C1	N4	122.353
N3	C1	N4	115.293	H5	N3	H6	118.842
H7	N4	H8	118.842

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCD/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)