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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	-224.868387
Energy at 298.15K	-224.874685
HF Energy	-224.051430
Nuclear repulsion energy	123.161681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3699	3557
2	A	3589	3451
3	A	1824	1754
4	A	1637	1574
5	A	1199	1152
6	A	942	906
7	A	701	674
8	A	474	456
9	A	401	385
10	B	3699	3557
11	B	3586	3448
12	B	1646	1582
13	B	1413	1359
14	B	1072	1030
15	B	805	774
16	B	602	578
17	B	560	538
18	B	453	436

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.152
O2	0.000	0.000	1.371
N3	0.000	1.162	-0.625
N4	0.000	-1.162	-0.625
H5	0.248	1.974	-0.076
H6	0.528	1.094	-1.485
H7	-0.248	-1.974	-0.076
H8	-0.528	-1.094	-1.485

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2182	1.3985	1.3985	2.0021	2.0391	2.0021	2.0391
O2	1.2182		2.3098	2.3098	2.4594	3.1035	2.4594	3.1035
N3	1.3985	2.3098		2.3245	1.0108	1.0113	3.1933	2.4718
N4	1.3985	2.3098	2.3245		3.1933	2.4718	1.0108	1.0113
H5	2.0021	2.4594	1.0108	3.1933		1.6846	3.9782	3.4641
H6	2.0391	3.1035	1.0113	2.4718	1.6846		3.4641	2.4302
H7	2.0021	2.4594	3.1933	1.0108	3.9782	3.4641		1.6846
H8	2.0391	3.1035	2.4718	1.0113	3.4641	2.4302	1.6846

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP4=FULL/6-311G**

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	111.386	C1	N3	H6	114.639
C1	N4	H7	111.386	C1	N4	H8	114.639
O2	C1	N3	123.794	O2	C1	N4	123.794
N3	C1	N4	112.412	H5	N3	H6	112.838
H7	N4	H8	112.838

	hartrees
Energy at 0K	-224.865704
Energy at 298.15K	-224.871733
HF Energy	-224.049355
Nuclear repulsion energy	123.175803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3723	3579
2	A'	3608	3469
3	A'	1816	1746
4	A'	1650	1587
5	A'	1193	1148
6	A'	949	913
7	A'	779	749
8	A'	582	559
9	A'	513	493
10	A'	461	443
11	A"	3720	3576
12	A"	3600	3461
13	A"	1637	1574
14	A"	1417	1363
15	A"	1035	995
16	A"	572	550
17	A"	510	490
18	A"	248	239

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.147	0.000
O2	0.049	1.366	0.000
N3	0.049	-0.614	1.168
N4	0.049	-0.614	-1.168
H5	-0.201	-0.074	1.983
H6	-0.364	-1.535	1.141
H7	-0.201	-0.074	-1.983
H8	-0.364	-1.535	-1.141

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2196	1.3946	1.3946	2.0065	2.0665	2.0065	2.0665
O2	1.2196		2.2989	2.2989	2.4641	3.1447	2.4641	3.1447
N3	1.3946	2.2989		2.3353	1.0095	1.0095	3.2065	2.5200
N4	1.3946	2.2989	2.3353		3.2065	2.5200	1.0095	1.0095
H5	2.0065	2.4641	1.0095	3.2065		1.6933	3.9665	3.4529
H6	2.0665	3.1447	1.0095	2.5200	1.6933		3.4529	2.2829
H7	2.0065	2.4641	3.2065	1.0095	3.9665	3.4529		1.6933
H8	2.0665	3.1447	2.5200	1.0095	3.4529	2.2829	1.6933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.162	C1	N3	H6	117.650
C1	N4	H7	112.162	C1	N4	H8	117.650
O2	C1	N3	123.002	O2	C1	N4	123.002
N3	C1	N4	113.705	H5	N3	H6	114.009
H7	N4	H8	114.009

	hartrees
Energy at 0K	-224.862809
Energy at 298.15K
HF Energy	-224.049955
Nuclear repulsion energy	123.459381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3800	3654
2	A₁	3667	3526
3	A₁	1812	1743
4	A₁	1635	1572
5	A₁	1145	1101
6	A₁	967	930
7	A₁	478	460
8	A₂	333	320
9	A₂	559i	538i
10	B₁	754	725
11	B₁	552	530
12	B₁	482i	463i
13	B₂	3798	3651
14	B₂	3659	3518
15	B₂	1632	1570
16	B₂	1426	1371
17	B₂	989	951
18	B₂	556	534

Atom	y (Å)	z (Å)
C1	0.000	0.148
O2	0.000	1.371
N3	1.158	-0.603
N4	-1.158	-0.603
H5	2.027	-0.099
H6	1.173	-1.607
H7	-2.027	-0.099
H8	-1.173	-1.607

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2223	1.3804	1.3804	2.0420	2.1113	2.0420	2.1113
O2	1.2223		2.2883	2.2883	2.5039	3.2005	2.5039	3.2005
N3	1.3804	2.2883		2.3159	1.0044	1.0042	3.2245	2.5379
N4	1.3804	2.2883	2.3159		3.2245	2.5379	1.0044	1.0042
H5	2.0420	2.5039	1.0044	3.2245		1.7329	4.0539	3.5373
H6	2.1113	3.2005	1.0042	2.5379	1.7329		3.5373	2.3457
H7	2.0420	2.5039	3.2245	1.0044	4.0539	3.5373		1.7329
H8	2.1113	3.2005	2.5379	1.0042	3.5373	2.3457	1.7329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.919	C1	N3	H6	123.830
C1	N4	H7	116.919	C1	N4	H8	123.830
O2	C1	N3	122.981	O2	C1	N4	122.981
N3	C1	N4	114.039	H5	N3	H6	119.251
H7	N4	H8	119.251

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP4=FULL/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)