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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	-224.790328
Energy at 298.15K	-224.796605
HF Energy	-224.015482
Nuclear repulsion energy	124.100312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3564	43.29
2	A	3649	3457	4.68
3	A	1903	1803	385.12
4	A	1664	1576	0.67
5	A	1218	1154	3.06
6	A	975	923	6.59
7	A	636	603	105.59
8	A	480	454	1.98
9	A	400	379	74.98
10	B	3762	3563	26.02
11	B	3646	3454	56.80
12	B	1670	1582	184.35
13	B	1453	1376	180.27
14	B	1089	1032	19.68
15	B	821	778	101.62
16	B	597	566	181.24
17	B	564	535	130.94
18	B	451	427	57.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.149
O2	0.000	0.000	1.355
N3	0.000	1.157	-0.615
N4	0.000	-1.157	-0.615
H5	0.242	1.968	-0.071
H6	0.487	1.104	-1.494
H7	-0.242	-1.968	-0.071
H8	-0.487	-1.104	-1.494

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2059	1.3865	1.3865	1.9954	2.0393	1.9954	2.0393
O2	1.2059		2.2848	2.2848	2.4428	3.0947	2.4428	3.0947
N3	1.3865	2.2848		2.3135	1.0067	1.0065	3.1814	2.4745
N4	1.3865	2.2848	2.3135		3.1814	2.4745	1.0067	1.0065
H5	1.9954	2.4428	1.0067	3.1814		1.6830	3.9665	3.4641
H6	2.0393	3.0947	1.0065	2.4745	1.6830		3.4641	2.4140
H7	1.9954	2.4428	3.1814	1.0067	3.9665	3.4641		1.6830
H8	2.0393	3.0947	2.4745	1.0065	3.4641	2.4140	1.6830

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCD/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	112.002	C1	N3	H6	115.996
C1	N4	H7	112.002	C1	N4	H8	115.996
O2	C1	N3	123.458	O2	C1	N4	123.458
N3	C1	N4	113.084	H5	N3	H6	113.441
H7	N4	H8	113.441

	hartrees
Energy at 0K	-224.788200
Energy at 298.15K	-224.794097
HF Energy	-224.013856
Nuclear repulsion energy	124.171370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3594	47.32
2	A'	3675	3481	13.36
3	A'	1891	1791	409.72
4	A'	1676	1588	18.66
5	A'	1215	1151	3.74
6	A'	984	932	11.88
7	A'	806	763	43.63
8	A'	551	522	65.78
9	A'	499	472	80.26
10	A'	446	422	250.10
11	A"	3791	3590	28.50
12	A"	3667	3473	55.48
13	A"	1660	1572	198.66
14	A"	1457	1380	181.55
15	A"	1052	996	16.78
16	A"	585	554	33.89
17	A"	453	429	105.15
18	A"	203	192	34.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.145	0.000
O2	0.042	1.352	0.000
N3	0.042	-0.604	1.160
N4	0.042	-0.604	-1.160
H5	-0.184	-0.072	1.981
H6	-0.317	-1.542	1.148
H7	-0.184	-0.072	-1.981
H8	-0.317	-1.542	-1.148

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2076	1.3810	1.3810	2.0026	2.0664	2.0026	2.0664
O2	1.2076		2.2742	2.2742	2.4502	3.1337	2.4502	3.1337
N3	1.3810	2.2742		2.3197	1.0048	1.0039	3.1940	2.5170
N4	1.3810	2.2742	2.3197		3.1940	2.5170	1.0048	1.0039
H5	2.0026	2.4502	1.0048	3.1940		1.6948	3.9627	3.4602
H6	2.0664	3.1337	1.0039	2.5170	1.6948		3.4602	2.2966
H7	2.0026	2.4502	3.1940	1.0048	3.9627	3.4602		1.6948
H8	2.0664	3.1337	2.5170	1.0039	3.4602	2.2966	1.6948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.210	C1	N3	H6	119.253
C1	N4	H7	113.210	C1	N4	H8	119.253
O2	C1	N3	122.792	O2	C1	N4	122.792
N3	C1	N4	114.248	H5	N3	H6	115.076
H7	N4	H8	115.076

	hartrees
Energy at 0K	-224.786914
Energy at 298.15K
HF Energy	-224.013681
Nuclear repulsion energy	124.437500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3856	3652	73.40
2	A₁	3722	3525	12.44
3	A₁	1877	1778	465.29
4	A₁	1657	1570	6.21
5	A₁	1175	1113	0.32
6	A₁	997	945	10.58
7	A₁	487	461	2.70
8	A₂	390	369	0.00
9	A₂	448i	424i	0.00
10	B₁	807	765	10.59
11	B₁	584	553	8.89
12	B₁	352i	334i	472.04
13	B₂	3853	3650	37.66
14	B₂	3713	3517	92.96
15	B₂	1653	1566	290.13
16	B₂	1466	1388	194.11
17	B₂	1014	961	9.42
18	B₂	574	544	16.11

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2104	1.3692	1.3692	2.0289	2.0967	2.0289	2.0967
O2	1.2104		2.2658	2.2658	2.4806	3.1740	2.4806	3.1740
N3	1.3692	2.2658		2.3027	1.0005	0.9994	3.2065	2.5267
N4	1.3692	2.2658	2.3027		3.2065	2.5267	1.0005	0.9994
H5	2.0289	2.4806	1.0005	3.2065		1.7257	4.0303	3.5219
H6	2.0967	3.1740	0.9994	2.5267	1.7257		3.5219	2.3387
H7	2.0289	2.4806	3.2065	1.0005	4.0303	3.5219		1.7257
H8	2.0967	3.1740	2.5267	0.9994	3.5219	2.3387	1.7257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.926	C1	N3	H6	123.796
C1	N4	H7	116.926	C1	N4	H8	123.796
O2	C1	N3	122.766	O2	C1	N4	122.766
N3	C1	N4	114.468	H5	N3	H6	119.278
H7	N4	H8	119.278

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCD/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)