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	hartrees
Energy at 0K	-43.818047
Energy at 298.15K	-43.824185
Nuclear repulsion energy	69.011585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3732	3572	36.02
2	A	3611	3456	3.12
3	A	1873	1792	470.02
4	A	1634	1564	0.16
5	A	1171	1121	0.77
6	A	958	917	10.28
7	A	622	596	104.43
8	A	456	436	4.72
9	A	374	358	81.59
10	B	3732	3572	27.93
11	B	3607	3453	51.54
12	B	1645	1575	235.52
13	B	1425	1364	207.01
14	B	1043	998	21.74
15	B	786	753	112.36
16	B	578	553	244.54
17	B	546	523	112.10
18	B	442	423	69.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
O2	0.000	0.000	1.374
N3	0.000	1.171	-0.623
N4	0.000	-1.171	-0.623
H5	0.219	1.989	-0.062
H6	0.496	1.134	-1.508
H7	-0.219	-1.989	-0.062
H8	-0.496	-1.134	-1.508

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2290	1.4002	1.4002	2.0116	2.0646	2.0116	2.0646
O2	1.2290		2.3144	2.3144	2.4625	3.1361	2.4625	3.1361
N3	1.4002	2.3144		2.3428	1.0153	1.0158	3.2172	2.5188
N4	1.4002	2.3144	2.3428		3.2172	2.5188	1.0153	1.0158
H5	2.0116	2.4625	1.0153	3.2172		1.7028	4.0020	3.5150
H6	2.0646	3.1361	1.0158	2.5188	1.7028		3.5150	2.4754
H7	2.0116	2.4625	3.2172	1.0153	4.0020	3.5150		1.7028
H8	2.0646	3.1361	2.5188	1.0158	3.5150	2.4754	1.7028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.785	C1	N3	H6	116.523
C1	N4	H7	111.785	C1	N4	H8	116.523
O2	C1	N3	123.218	O2	C1	N4	123.218
N3	C1	N4	113.564	H5	N3	H6	113.939
H7	N4	H8	113.939

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B1B95/CEP-31G*

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	-0.304
2	O	-0.137
3	N	-0.415
4	N	-0.415
5	H	0.329
6	H	0.307
7	H	0.329
8	H	0.307

	x	y	z
x	2.582	0.076	0.000
y	0.076	4.661	0.000
z	0.000	0.000	4.991

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for NH₂CONH₂ (Urea)