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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	-224.841843
Energy at 298.15K	-224.848201
HF Energy	-224.072447
Nuclear repulsion energy	124.191419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3512	36.86
2	A	3653	3411	6.04
3	A	1887	1761	485.27
4	A	1670	1559	0.40
5	A	1230	1148	4.53
6	A	976	911	9.14
7	A	687	642	127.57
8	A	493	460	1.55
9	A	394	368	74.40
10	B	3761	3512	24.46
11	B	3650	3408	52.30
12	B	1676	1565	189.93
13	B	1448	1352	210.43
14	B	1093	1021	25.30
15	B	812	759	144.69
16	B	614	573	249.55
17	B	587	548	82.13
18	B	471	440	18.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.353
N3	0.000	1.157	-0.613
N4	0.000	-1.157	-0.613
H5	0.228	1.972	-0.071
H6	0.486	1.107	-1.492
H7	-0.228	-1.972	-0.071
H8	-0.486	-1.107	-1.492

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2053	1.3851	1.3851	1.9974	2.0371	1.9974	2.0371
O2	1.2053		2.2817	2.2817	2.4436	3.0911	2.4436	3.0911
N3	1.3851	2.2817		2.3145	1.0049	1.0052	3.1842	2.4768
N4	1.3851	2.2817	2.3145		3.1842	2.4768	1.0049	1.0052
H5	1.9974	2.4436	1.0049	3.1842		1.6829	3.9707	3.4654
H6	2.0371	3.0911	1.0052	2.4768	1.6829		3.4654	2.4179
H7	1.9974	2.4436	3.1842	1.0049	3.9707	3.4654		1.6829
H8	2.0371	3.0911	2.4768	1.0052	3.4654	2.4179	1.6829

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP3=FULL/TZVP

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	112.409	C1	N3	H6	116.004
C1	N4	H7	112.409	C1	N4	H8	116.004
O2	C1	N3	123.334	O2	C1	N4	123.334
N3	C1	N4	113.332	H5	N3	H6	113.692
H7	N4	H8	113.692

	hartrees
Energy at 0K	-224.839735
Energy at 298.15K	-224.845856
HF Energy	-224.070826
Nuclear repulsion energy	124.219783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3533	38.20
2	A'	3672	3428	12.57
3	A'	1875	1750	513.44
4	A'	1683	1571	19.53
5	A'	1222	1141	6.11
6	A'	982	917	14.68
7	A'	796	743	73.68
8	A'	575	537	284.58
9	A'	527	492	62.65
10	A'	481	449	52.29
11	A"	3781	3531	27.15
12	A"	3664	3421	49.80
13	A"	1668	1558	196.36
14	A"	1452	1355	215.03
15	A"	1063	993	24.06
16	A"	600	560	40.07
17	A"	504	471	135.98
18	A"	273	255	3.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.144	0.000
O2	0.044	1.350	0.000
N3	0.044	-0.603	1.161
N4	0.044	-0.603	-1.161
H5	-0.188	-0.073	1.981
H6	-0.323	-1.537	1.143
H7	-0.188	-0.073	-1.981
H8	-0.323	-1.537	-1.143

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2067	1.3814	1.3814	2.0025	2.0591	2.0025	2.0591
O2	1.2067		2.2724	2.2724	2.4502	3.1264	2.4502	3.1264
N3	1.3814	2.2724		2.3226	1.0038	1.0034	3.1954	2.5132
N4	1.3814	2.2724	2.3226		3.1954	2.5132	1.0038	1.0034
H5	2.0025	2.4502	1.0038	3.1954		1.6921	3.9622	3.4527
H6	2.0591	3.1264	1.0034	2.5132	1.6921		3.4527	2.2860
H7	2.0025	2.4502	3.1954	1.0038	3.9622	3.4527		1.6921
H8	2.0591	3.1264	2.5132	1.0034	3.4527	2.2860	1.6921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.242	C1	N3	H6	118.552
C1	N4	H7	113.242	C1	N4	H8	118.552
O2	C1	N3	122.669	O2	C1	N4	122.669
N3	C1	N4	114.428	H5	N3	H6	114.928
H7	N4	H8	114.928

	hartrees
Energy at 0K	-224.837413
Energy at 298.15K
HF Energy	-224.071344
Nuclear repulsion energy	124.444764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3846	3591	69.58
2	A₁	3716	3469	12.71
3	A₁	1857	1734	600.26
4	A₁	1672	1561	3.44
5	A₁	1181	1102	0.47
6	A₁	995	929	15.56
7	A₁	496	463	2.16
8	A₂	311	291	0.00
9	A₂	562i	524i	0.00
10	B₁	756	706	1.80
11	B₁	540	504	11.31
12	B₁	490i	458i	519.05
13	B₂	3843	3588	36.75
14	B₂	3708	3462	86.94
15	B₂	1666	1555	276.85
16	B₂	1458	1361	262.10
17	B₂	1022	954	13.83
18	B₂	587	548	14.64

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2098	1.3695	1.3695	2.0310	2.0943	2.0310	2.0943
O2	1.2098		2.2644	2.2644	2.4818	3.1710	2.4818	3.1710
N3	1.3695	2.2644		2.3061	0.9999	0.9992	3.2099	2.5273
N4	1.3695	2.2644	2.3061		3.2099	2.5273	0.9999	0.9992
H5	2.0310	2.4818	0.9999	3.2099		1.7253	4.0344	3.5220
H6	2.0943	3.1710	0.9992	2.5273	1.7253		3.5220	2.3369
H7	2.0310	2.4818	3.2099	0.9999	4.0344	3.5220		1.7253
H8	2.0943	3.1710	2.5273	0.9992	3.5220	2.3369	1.7253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.139	C1	N3	H6	123.542
C1	N4	H7	117.139	C1	N4	H8	123.542
O2	C1	N3	122.657	O2	C1	N4	122.657
N3	C1	N4	114.685	H5	N3	H6	119.319
H7	N4	H8	119.319

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP3=FULL/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)