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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	-224.773155
Energy at 298.15K	-224.779502
HF Energy	-224.072012
Nuclear repulsion energy	123.976961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3544	34.79
2	A	3629	3440	5.16
3	A	1873	1775	469.04
4	A	1667	1580	0.09
5	A	1226	1163	4.63
6	A	969	919	8.81
7	A	689	653	130.53
8	A	491	465	1.54
9	A	392	372	74.82
10	B	3739	3544	22.97
11	B	3625	3437	48.43
12	B	1673	1586	181.25
13	B	1442	1367	207.87
14	B	1091	1035	26.31
15	B	810	768	149.33
16	B	613	581	257.57
17	B	584	554	65.86
18	B	467	443	16.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.356
N3	0.000	1.158	-0.615
N4	0.000	-1.158	-0.615
H5	0.231	1.974	-0.073
H6	0.493	1.107	-1.492
H7	-0.231	-1.974	-0.073
H8	-0.493	-1.107	-1.492

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2079	1.3874	1.3874	2.0000	2.0392	2.0000	2.0392
O2	1.2079		2.2866	2.2866	2.4480	3.0951	2.4480	3.0951
N3	1.3874	2.2866		2.3168	1.0067	1.0070	3.1877	2.4785
N4	1.3874	2.2866	2.3168		3.1877	2.4785	1.0067	1.0070
H5	2.0000	2.4480	1.0067	3.1877		1.6838	3.9755	3.4687
H6	2.0392	3.0951	1.0070	2.4785	1.6838		3.4687	2.4234
H7	2.0000	2.4480	3.1877	1.0067	3.9755	3.4687		1.6838
H8	2.0392	3.0951	2.4785	1.0070	3.4687	2.4234	1.6838

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCD/TZVP

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	112.334	C1	N3	H6	115.873
C1	N4	H7	112.334	C1	N4	H8	115.873
O2	C1	N3	123.392	O2	C1	N4	123.392
N3	C1	N4	113.216	H5	N3	H6	113.478
H7	N4	H8	113.478

	hartrees
Energy at 0K	-224.770991
Energy at 298.15K	-224.777099
HF Energy	-224.070396
Nuclear repulsion energy	124.008557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3567	35.95
2	A'	3647	3458	11.40
3	A'	1861	1764	497.78
4	A'	1680	1593	18.79
5	A'	1219	1156	6.22
6	A'	976	925	15.08
7	A'	792	751	75.41
8	A'	576	546	283.41
9	A'	524	497	57.47
10	A'	479	454	54.38
11	A"	3759	3564	25.74
12	A"	3640	3450	46.15
13	A"	1665	1578	186.37
14	A"	1446	1370	213.55
15	A"	1060	1005	25.11
16	A"	597	566	41.31
17	A"	505	479	136.63
18	A"	270	256	3.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.144	0.000
O2	0.045	1.353	0.000
N3	0.045	-0.605	1.163
N4	0.045	-0.605	-1.163
H5	-0.190	-0.074	1.983
H6	-0.329	-1.537	1.144
H7	-0.190	-0.074	-1.983
H8	-0.329	-1.537	-1.144

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2093	1.3836	1.3836	2.0051	2.0615	2.0051	2.0615
O2	1.2093		2.2770	2.2770	2.4545	3.1310	2.4545	3.1310
N3	1.3836	2.2770		2.3252	1.0055	1.0051	3.1992	2.5159
N4	1.3836	2.2770	2.3252		3.1992	2.5159	1.0055	1.0051
H5	2.0051	2.4545	1.0055	3.1992		1.6931	3.9668	3.4556
H6	2.0615	3.1310	1.0051	2.5159	1.6931		3.4556	2.2877
H7	2.0051	2.4545	3.1992	1.0055	3.9668	3.4556		1.6931
H8	2.0615	3.1310	2.5159	1.0051	3.4556	2.2877	1.6931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.177	C1	N3	H6	118.460
C1	N4	H7	113.177	C1	N4	H8	118.460
O2	C1	N3	122.706	O2	C1	N4	122.706
N3	C1	N4	114.345	H5	N3	H6	114.723
H7	N4	H8	114.723

	hartrees
Energy at 0K	-224.768597
Energy at 298.15K
HF Energy	-224.070995
Nuclear repulsion energy	124.254479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3826	3627	67.12
2	A₁	3694	3502	11.84
3	A₁	1844	1748	587.01
4	A₁	1668	1581	2.31
5	A₁	1175	1114	0.43
6	A₁	990	939	16.17
7	A₁	495	469	2.01
8	A₂	311	295	0.00
9	A₂	560i	531i	0.00
10	B₁	752	713	1.68
11	B₁	539	511	11.36
12	B₁	489i	464i	519.25
13	B₂	3823	3625	35.85
14	B₂	3686	3495	82.96
15	B₂	1661	1575	267.20
16	B₂	1451	1376	263.80
17	B₂	1018	965	14.41
18	B₂	584	554	14.23

Atom	y (Å)	z (Å)
C1	0.000	0.145
O2	0.000	1.357
N3	1.154	-0.596
N4	-1.154	-0.596
H5	2.020	-0.093
H6	1.169	-1.597
H7	-2.020	-0.093
H8	-1.169	-1.597

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2125	1.3712	1.3712	2.0340	2.0974	2.0340	2.0974
O2	1.2125		2.2685	2.2685	2.4868	3.1767	2.4868	3.1767
N3	1.3712	2.2685		2.3079	1.0015	1.0007	3.2136	2.5296
N4	1.3712	2.2685	2.3079		3.2136	2.5296	1.0015	1.0007
H5	2.0340	2.4868	1.0015	3.2136		1.7273	4.0402	3.5260
H6	2.0974	3.1767	1.0007	2.5296	1.7273		3.5260	2.3388
H7	2.0340	2.4868	3.2136	1.0015	4.0402	3.5260		1.7273
H8	2.0974	3.1767	2.5296	1.0007	3.5260	2.3388	1.7273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.174	C1	N3	H6	123.580
C1	N4	H7	117.174	C1	N4	H8	123.580
O2	C1	N3	122.693	O2	C1	N4	122.693
N3	C1	N4	114.614	H5	N3	H6	119.246
H7	N4	H8	119.246

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)