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	hartrees
Energy at 0K	-225.108602
Energy at 298.15K	-225.114629
HF Energy	-225.108602
Nuclear repulsion energy	123.065305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3609	3580	29.03
2	A	3496	3467	1.75
3	A	1738	1724	406.20
4	A	1573	1560	0.08
5	A	1135	1126	3.17
6	A	928	920	8.88
7	A	529	525	57.96
8	A	458	454	1.63
9	A	362	359	57.71
10	B	3608	3579	34.78
11	B	3490	3462	31.35
12	B	1572	1559	174.28
13	B	1367	1356	198.86
14	B	1003	995	26.09
15	B	746	740	33.09
16	B	561	556	75.86
17	B	519	515	118.51
18	B	431	428	181.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.143
O2	0.000	0.000	1.367
N3	0.000	1.167	-0.613
N4	0.000	-1.167	-0.613
H5	0.219	1.995	-0.069
H6	0.420	1.145	-1.537
H7	-0.219	-1.995	-0.069
H8	-0.420	-1.145	-1.537

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2245	1.3898	1.3898	2.0176	2.0755	2.0176	2.0755
O2	1.2245		2.2980	2.2980	2.4674	3.1496	2.4674	3.1496
N3	1.3898	2.2980		2.3331	1.0146	1.0153	3.2151	2.5245
N4	1.3898	2.2980	2.3331		3.2151	2.5245	1.0146	1.0153
H5	2.0176	2.4674	1.0146	3.2151		1.7081	4.0131	3.5241
H6	2.0755	3.1496	1.0153	2.5245	1.7081		3.5241	2.4390
H7	2.0176	2.4674	3.2151	1.0146	4.0131	3.5241		1.7081
H8	2.0755	3.1496	2.5245	1.0153	3.5241	2.4390	1.7081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.176	C1	N3	H6	118.471
C1	N4	H7	113.176	C1	N4	H8	118.471
O2	C1	N3	122.925	O2	C1	N4	122.925
N3	C1	N4	114.150	H5	N3	H6	114.594
H7	N4	H8	114.594

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

	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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Number	Element	Mulliken
1	C	1.441
2	O	-0.743
3	N	-0.716
4	N	-0.716
5	H	0.184
6	H	0.182
7	H	0.184
8	H	0.182

	x	y	z	Total
	0.000	0.000	-3.751	3.751
CHELPG
AIM
ESP

	x	y	z
x	4.109	0.098	0.000
y	0.098	6.373	0.000
z	0.000	0.000	6.354

<r²>	69.606
(<r²>)^1/2	8.343

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for NH₂CONH₂ (Urea)