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

	hartrees
Energy at 0K	-224.698499
Energy at 298.15K	-224.704511
HF Energy	-224.005439
Nuclear repulsion energy	122.787196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3690	3612
2	A'	3573	3498
3	A'	1844	1805
4	A'	1640	1605
5	A'	1202	1176
6	A'	956	936
7	A'	787	770
8	A'	587	574
9	A'	505	494
10	A'	447	437
11	A"	3687	3609
12	A"	3566	3490
13	A"	1624	1590
14	A"	1426	1396
15	A"	1046	1024
16	A"	580	568
17	A"	526	515
18	A"	231	226

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.147	0.000
O2	0.054	1.367	0.000
N3	0.054	-0.618	1.172
N4	0.054	-0.618	-1.172
H5	-0.222	-0.065	1.981
H6	-0.412	-1.522	1.139
H7	-0.222	-0.065	-1.981
H8	-0.412	-1.522	-1.139

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2211	1.4001	1.4001	2.0062	2.0648	2.0062	2.0648
O2	1.2211		2.3053	2.3053	2.4601	3.1406	2.4601	3.1406
N3	1.4001	2.3053		2.3443	1.0181	1.0179	3.2133	2.5255
N4	1.4001	2.3053	2.3443		3.2133	2.5255	1.0181	1.0179
H5	2.0062	2.4601	1.0181	3.2133		1.6936	3.9624	3.4492
H6	2.0648	3.1406	1.0179	2.5255	1.6936		3.4492	2.2786
H7	2.0062	2.4601	3.2133	1.0181	3.9624	3.4492		1.6936
H8	2.0648	3.1406	2.5255	1.0179	3.4492	2.2786	1.6936

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCSD(T)/cc-pVDZ

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.132	C1	N3	H6	116.392
C1	N4	H7	111.132	C1	N4	H8	116.392
O2	C1	N3	123.012	O2	C1	N4	123.012
N3	C1	N4	113.683	H5	N3	H6	112.573
H7	N4	H8	112.573

	hartrees
Energy at 0K	-224.695019
Energy at 298.15K
HF Energy	-224.005384
Nuclear repulsion energy	123.164197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3789	3708
2	A₁	3645	3568
3	A₁	1833	1794
4	A₁	1611	1577
5	A₁	1141	1117
6	A₁	980	959
7	A₁	475	465
8	A₂	366	358
9	A₂	526i	515i
10	B₁	769	752
11	B₁	568	556
12	B₁	453i	443i
13	B₂	3787	3706
14	B₂	3638	3561
15	B₂	1620	1586
16	B₂	1438	1407
17	B₂	989	968
18	B₂	560	548

Atom	y (Å)	z (Å)
C1	0.000	0.148
O2	0.000	1.373
N3	1.160	-0.604
N4	-1.160	-0.604
H5	2.035	-0.097
H6	1.172	-1.614
H7	-2.035	-0.097
H8	-1.172	-1.614

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2248	1.3823	1.3823	2.0495	2.1170	2.0495	2.1170
O2	1.2248		2.2920	2.2920	2.5102	3.2093	2.5102	3.2093
N3	1.3823	2.2920		2.3194	1.0114	1.0106	3.2345	2.5417
N4	1.3823	2.2920	2.3194		3.2345	2.5417	1.0114	1.0106
H5	2.0495	2.5102	1.0114	3.2345		1.7455	4.0696	3.5481
H6	2.1170	3.2093	1.0106	2.5417	1.7455		3.5481	2.3448
H7	2.0495	2.5102	3.2345	1.0114	4.0696	3.5481		1.7455
H8	2.1170	3.2093	2.5417	1.0106	3.5481	2.3448	1.7455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.945	C1	N3	H6	123.686
C1	N4	H7	116.945	C1	N4	H8	123.686
O2	C1	N3	122.966	O2	C1	N4	122.966
N3	C1	N4	114.067	H5	N3	H6	119.369
H7	N4	H8	119.369

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCSD(T)/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)