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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	-43.232543
Energy at 298.15K	-43.238519
HF Energy	-42.805567
Nuclear repulsion energy	67.799208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3715	3626	32.35
2	A	3561	3476	5.51
3	A	1731	1689	202.02
4	A	1652	1612	213.88
5	A	1168	1140	7.01
6	A	920	898	8.40
7	A	501	489	53.13
8	A	464	453	3.10
9	A	319	312	85.03
10	B	3713	3624	21.81
11	B	3557	3471	49.14
12	B	1691	1651	173.52
13	B	1415	1381	298.47
14	B	1056	1031	29.00
15	B	699	682	69.11
16	B	547	534	245.77
17	B	527	514	63.42
18	B	437	426	321.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.139
O2	0.000	0.000	1.414
N3	-0.034	1.186	-0.628
N4	0.034	-1.186	-0.628
H5	0.000	2.053	-0.102
H6	0.316	1.196	-1.579
H7	0.000	-2.053	-0.102
H8	-0.316	-1.196	-1.579

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2750	1.4132	1.4132	2.0670	2.1176	2.0670	2.1176
O2	1.2750		2.3621	2.3621	2.5524	3.2393	2.5524	3.2393
N3	1.4132	2.3621		2.3735	1.0140	1.0138	3.2816	2.5806
N4	1.4132	2.3621	2.3735		3.2816	2.5806	1.0140	1.0138
H5	2.0670	2.5524	1.0140	3.2816		1.7364	4.1057	3.5827
H6	2.1176	3.2393	1.0138	2.5806	1.7364		3.5827	2.4739
H7	2.0670	2.5524	3.2816	1.0140	4.1057	3.5827		1.7364
H8	2.1176	3.2393	2.5806	1.0138	3.5827	2.4739	1.7364

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2/CEP-121G

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	115.795	C1	N3	H6	120.618
C1	N4	H7	115.795	C1	N4	H8	120.618
O2	C1	N3	122.885	O2	C1	N4	122.885
N3	C1	N4	114.230	H5	N3	H6	117.807
H7	N4	H8	117.807

	hartrees
Energy at 0K	-43.231983
Energy at 298.15K
HF Energy	-42.807221
Nuclear repulsion energy	67.862051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3745	3655	39.31
2	A'	3586	3500	7.07
3	A'	1733	1691	213.05
4	A'	1652	1612	257.92
5	A'	1160	1132	5.18
6	A'	926	904	11.81
7	A'	687	671	8.98
8	A'	528	516	69.39
9	A'	467	455	2.21
10	A'	247	241	704.98
11	A"	3742	3652	25.38
12	A"	3579	3493	60.89
13	A"	1688	1647	177.80
14	A"	1422	1388	339.88
15	A"	1029	1004	23.35
16	A"	531	519	12.77
17	A"	362	354	0.00
18	A"	275i	268i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.136	0.000
O2	0.000	1.412	0.000
N3	-0.000	-0.618	1.188
N4	-0.000	-0.618	-1.188
H5	-0.000	-0.104	2.060
H6	-0.001	-1.629	1.207
H7	-0.000	-0.104	-2.060
H8	-0.001	-1.629	-1.207

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2767	1.4066	1.4066	2.0739	2.1379	2.0739	2.1379
O2	1.2767		2.3519	2.3519	2.5580	3.2719	2.5580	3.2719
N3	1.4066	2.3519		2.3760	1.0119	1.0114	3.2884	2.6000
N4	1.4066	2.3519	2.3760		3.2884	2.6000	1.0119	1.0114
H5	2.0739	2.5580	1.0119	3.2884		1.7468	4.1201	3.6055
H6	2.1379	3.2719	1.0114	2.6000	1.7468		3.6055	2.4146
H7	2.0739	2.5580	3.2884	1.0119	4.1201	3.6055		1.7468
H8	2.1379	3.2719	2.6000	1.0114	3.6055	2.4146	1.7468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.141	C1	N3	H6	123.467
C1	N4	H7	117.141	C1	N4	H8	123.467
O2	C1	N3	122.373	O2	C1	N4	122.373
N3	C1	N4	115.254	H5	N3	H6	119.391
H7	N4	H8	119.391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3745	3655	39.28
2	A₁	3586	3500	7.06
3	A₁	1733	1691	213.07
4	A₁	1652	1612	257.92
5	A₁	1160	1132	5.18
6	A₁	926	904	11.84
7	A₁	467	455	2.20
8	A₂	362	353	0.00
9	A₂	275i	269i	0.00
10	B₁	687	670	8.94
11	B₁	528	516	68.63
12	B₁	246	240	705.89
13	B₂	3742	3653	25.47
14	B₂	3580	3494	60.87
15	B₂	1688	1647	177.60
16	B₂	1422	1388	339.79
17	B₂	1029	1004	23.44
18	B₂	531	519	12.75

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2766	1.4068	1.4068	2.0742	2.1377	2.0742	2.1377
O2	1.2766		2.3520	2.3520	2.5584	3.2718	2.5584	3.2718
N3	1.4068	2.3520		2.3762	1.0119	1.0114	3.2887	2.5997
N4	1.4068	2.3520	2.3762		3.2887	2.5997	1.0119	1.0114
H5	2.0742	2.5584	1.0119	3.2887		1.7469	4.1206	3.6053
H6	2.1377	3.2718	1.0114	2.5997	1.7469		3.6053	2.4138
H7	2.0742	2.5584	3.2887	1.0119	4.1206	3.6053		1.7469
H8	2.1377	3.2718	2.5997	1.0114	3.6053	2.4138	1.7469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.156	C1	N3	H6	123.438
C1	N4	H7	117.156	C1	N4	H8	123.438
O2	C1	N3	122.374	O2	C1	N4	122.374
N3	C1	N4	115.252	H5	N3	H6	119.406
H7	N4	H8	119.406

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)