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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	2	yes	CS	¹A^'
1	3	no	C2V	¹A₁

	hartrees
Energy at 0K	-224.658609
Energy at 298.15K	-224.664921
HF Energy	-223.998737
Nuclear repulsion energy	123.776704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3547	34.97
2	A	3695	3438	4.05
3	A	1915	1782	401.91
4	A	1691	1573	0.15
5	A	1229	1144	3.61
6	A	986	918	7.09
7	A	658	612	125.54
8	A	481	448	2.63
9	A	410	382	81.76
10	B	3812	3547	25.13
11	B	3692	3436	50.38
12	B	1701	1583	204.15
13	B	1474	1372	195.34
14	B	1105	1028	19.73
15	B	809	753	159.83
16	B	603	561	243.58
17	B	572	532	88.13
18	B	458	426	48.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.364
N3	0.000	1.157	-0.615
N4	0.000	-1.157	-0.615
H5	0.208	1.980	-0.077
H6	0.451	1.122	-1.513
H7	-0.208	-1.980	-0.077
H8	-0.451	-1.122	-1.513

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2160	1.3863	1.3863	2.0031	2.0538	2.0031	2.0538
O2	1.2160		2.2927	2.2927	2.4572	3.1200	2.4572	3.1200
N3	1.3863	2.2927		2.3147	1.0046	1.0049	3.1896	2.4904
N4	1.3863	2.2927	2.3147		3.1896	2.4904	1.0046	1.0049
H5	2.0031	2.4572	1.0046	3.1896		1.6901	3.9810	3.4803
H6	2.0538	3.1200	1.0049	2.4904	1.6901		3.4803	2.4180
H7	2.0031	2.4572	3.1896	1.0046	3.9810	3.4803		1.6901
H8	2.0538	3.1200	2.4904	1.0049	3.4803	2.4180	1.6901

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP3/6-31+G**

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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.850	C1	N3	H6	117.497
C1	N4	H7	112.850	C1	N4	H8	117.497
O2	C1	N3	123.400	O2	C1	N4	123.400
N3	C1	N4	113.200	H5	N3	H6	114.506
H7	N4	H8	114.506

	hartrees
Energy at 0K	-224.675299
Energy at 298.15K	-224.681313
HF Energy	-224.006980
Nuclear repulsion energy	123.692293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3833	3566	51.73
2	A'	3710	3452	13.16
3	A'	1858	1729	552.16
4	A'	1703	1585	15.20
5	A'	1220	1135	6.06
6	A'	992	923	13.55
7	A'	785	730	48.19
8	A'	556	518	139.33
9	A'	512	476	171.07
10	A'	472	439	138.95
11	A"	3830	3564	34.54
12	A"	3702	3445	59.81
13	A"	1691	1574	221.17
14	A"	1469	1367	226.76
15	A"	1067	993	20.20
16	A"	585	544	31.50
17	A"	475	442	117.65
18	A"	251	233	13.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.138	0.000
O2	0.041	1.359	0.000
N3	0.041	-0.604	1.165
N4	0.041	-0.604	-1.165
H5	-0.170	-0.072	1.991
H6	-0.298	-1.549	1.160
H7	-0.170	-0.072	-1.991
H8	-0.298	-1.549	-1.160

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2208	1.3821	1.3821	2.0096	2.0702	2.0096	2.0702
O2	1.2208		2.2825	2.2825	2.4606	3.1491	2.4606	3.1491
N3	1.3821	2.2825		2.3303	1.0048	1.0042	3.2075	2.5328
N4	1.3821	2.2825	2.3303		3.2075	2.5328	1.0048	1.0042
H5	2.0096	2.4606	1.0048	3.2075		1.6998	3.9817	3.4825
H6	2.0702	3.1491	1.0042	2.5328	1.6998		3.4825	2.3202
H7	2.0096	2.4606	3.2075	1.0048	3.9817	3.4825		1.6998
H8	2.0702	3.1491	2.5328	1.0042	3.4825	2.3202	1.6998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.756	C1	N3	H6	119.511
C1	N4	H7	113.756	C1	N4	H8	119.511
O2	C1	N3	122.426	O2	C1	N4	122.426
N3	C1	N4	114.926	H5	N3	H6	115.575
H7	N4	H8	115.575

	hartrees
Energy at 0K	-224.673757
Energy at 298.15K
HF Energy	-224.007583
Nuclear repulsion energy	123.874722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3886	3616	78.87
2	A₁	3750	3490	14.12
3	A₁	1845	1716	640.95
4	A₁	1686	1569	0.31
5	A₁	1180	1098	0.53
6	A₁	1005	935	13.66
7	A₁	488	454	2.51
8	A₂	343	319	0.00
9	A₂	504i	469i	0.00
10	B₁	756	704	1.81
11	B₁	563	523	12.21
12	B₁	432i	402i	555.69
13	B₂	3884	3614	43.73
14	B₂	3743	3483	95.85
15	B₂	1684	1567	306.86
16	B₂	1475	1372	257.90
17	B₂	1028	956	11.00
18	B₂	575	535	14.69

Atom	y (Å)	z (Å)
C1	0.000	0.139
O2	0.000	1.363
N3	1.158	-0.597
N4	-1.158	-0.597
H5	2.021	-0.090
H6	1.179	-1.598
H7	-2.021	-0.090
H8	-1.179	-1.598

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2232	1.3725	1.3725	2.0342	2.0995	2.0342	2.0995
O2	1.2232		2.2765	2.2765	2.4891	3.1865	2.4891	3.1865
N3	1.3725	2.2765		2.3159	1.0014	1.0006	3.2194	2.5420
N4	1.3725	2.2765	2.3159		3.2194	2.5420	1.0014	1.0006
H5	2.0342	2.4891	1.0014	3.2194		1.7271	4.0425	3.5376
H6	2.0995	3.1865	1.0006	2.5420	1.7271		3.5376	2.3579
H7	2.0342	2.4891	3.2194	1.0014	4.0425	3.5376		1.7271
H8	2.0995	3.1865	2.5420	1.0006	3.5376	2.3579	1.7271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.087	C1	N3	H6	123.674
C1	N4	H7	117.087	C1	N4	H8	123.674
O2	C1	N3	122.470	O2	C1	N4	122.470
N3	C1	N4	115.059	H5	N3	H6	119.239
H7	N4	H8	119.239

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)