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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	-224.770510
Energy at 298.15K	-224.776869
HF Energy	-224.072327
Nuclear repulsion energy	124.123735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3517	36.24
2	A	3653	3416	5.91
3	A	1885	1763	483.23
4	A	1670	1561	0.31
5	A	1231	1151	4.68
6	A	975	912	8.82
7	A	691	646	129.23
8	A	492	460	1.59
9	A	394	369	74.11
10	B	3761	3517	24.15
11	B	3649	3413	51.55
12	B	1676	1567	187.78
13	B	1447	1353	210.04
14	B	1094	1023	25.69
15	B	812	759	149.31
16	B	615	575	257.31
17	B	587	549	70.27
18	B	471	440	16.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.354
N3	0.000	1.158	-0.614
N4	0.000	-1.158	-0.614
H5	0.230	1.972	-0.071
H6	0.489	1.107	-1.491
H7	-0.230	-1.972	-0.071
H8	-0.489	-1.107	-1.491

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2059	1.3862	1.3862	1.9978	2.0372	1.9978	2.0372
O2	1.2059		2.2833	2.2833	2.4443	3.0915	2.4443	3.0915
N3	1.3862	2.2833		2.3159	1.0052	1.0055	3.1853	2.4773
N4	1.3862	2.2833	2.3159		3.1853	2.4773	1.0052	1.0055
H5	1.9978	2.4443	1.0052	3.1853		1.6828	3.9713	3.4659
H6	2.0372	3.0915	1.0055	2.4773	1.6828		3.4659	2.4197
H7	1.9978	2.4443	3.1853	1.0052	3.9713	3.4659		1.6828
H8	2.0372	3.0915	2.4773	1.0055	3.4659	2.4197	1.6828

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP3/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.338	C1	N3	H6	115.905
C1	N4	H7	112.338	C1	N4	H8	115.905
O2	C1	N3	123.345	O2	C1	N4	123.345
N3	C1	N4	113.310	H5	N3	H6	113.632
H7	N4	H8	113.632

	hartrees
Energy at 0K	-224.768383
Energy at 298.15K	-224.774511
HF Energy	-224.070686
Nuclear repulsion energy	124.150995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3538	37.36
2	A'	3671	3433	12.39
3	A'	1873	1752	511.02
4	A'	1683	1574	19.61
5	A'	1223	1144	6.36
6	A'	981	918	14.62
7	A'	795	743	77.41
8	A'	579	542	290.77
9	A'	527	493	54.56
10	A'	481	449	48.52
11	A"	3781	3536	26.83
12	A"	3663	3426	48.85
13	A"	1668	1560	193.43
14	A"	1450	1356	214.58
15	A"	1064	995	24.52
16	A"	599	561	42.80
17	A"	510	477	136.18
18	A"	275	257	3.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.144	0.000
O2	0.045	1.351	0.000
N3	0.045	-0.604	1.162
N4	0.045	-0.604	-1.162
H5	-0.189	-0.073	1.981
H6	-0.327	-1.536	1.143
H7	-0.189	-0.073	-1.981
H8	-0.327	-1.536	-1.143

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2073	1.3825	1.3825	2.0027	2.0591	2.0027	2.0591
O2	1.2073		2.2740	2.2740	2.4507	3.1268	2.4507	3.1268
N3	1.3825	2.2740		2.3242	1.0041	1.0037	3.1965	2.5140
N4	1.3825	2.2740	2.3242		3.1965	2.5140	1.0041	1.0037
H5	2.0027	2.4507	1.0041	3.1965		1.6919	3.9624	3.4526
H6	2.0591	3.1268	1.0037	2.5140	1.6919		3.4526	2.2860
H7	2.0027	2.4507	3.1965	1.0041	3.9624	3.4526		1.6919
H8	2.0591	3.1268	2.5140	1.0037	3.4526	2.2860	1.6919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.150	C1	N3	H6	118.434
C1	N4	H7	113.150	C1	N4	H8	118.434
O2	C1	N3	122.674	O2	C1	N4	122.674
N3	C1	N4	114.409	H5	N3	H6	114.848
H7	N4	H8	114.848

	hartrees
Energy at 0K	-224.765935
Energy at 298.15K
HF Energy	-224.071261
Nuclear repulsion energy	124.384667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3847	3597	69.17
2	A₁	3716	3476	12.68
3	A₁	1856	1735	599.55
4	A₁	1672	1563	3.20
5	A₁	1180	1103	0.49
6	A₁	994	930	15.56
7	A₁	495	463	2.14
8	A₂	309	289	0.00
9	A₂	568i	531i	0.00
10	B₁	753	704	1.58
11	B₁	539	504	11.45
12	B₁	499i	467i	518.40
13	B₂	3844	3595	36.71
14	B₂	3709	3468	86.44
15	B₂	1665	1557	275.38
16	B₂	1456	1362	262.97
17	B₂	1021	955	13.92
18	B₂	586	548	14.65

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2105	1.3703	1.3703	2.0317	2.0951	2.0317	2.0951
O2	1.2105		2.2657	2.2657	2.4830	3.1724	2.4830	3.1724
N3	1.3703	2.2657		2.3072	1.0001	0.9994	3.2111	2.5282
N4	1.3703	2.2657	2.3072		3.2111	2.5282	1.0001	0.9994
H5	2.0317	2.4830	1.0001	3.2111		1.7258	4.0358	3.5231
H6	2.0951	3.1724	0.9994	2.5282	1.7258		3.5231	2.3376
H7	2.0317	2.4830	3.2111	1.0001	4.0358	3.5231		1.7258
H8	2.0951	3.1724	2.5282	0.9994	3.5231	2.3376	1.7258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.126	C1	N3	H6	123.536
C1	N4	H7	117.126	C1	N4	H8	123.536
O2	C1	N3	122.664	O2	C1	N4	122.664
N3	C1	N4	114.672	H5	N3	H6	119.337
H7	N4	H8	119.337

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)