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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	-224.619547
Energy at 298.15K	-224.625870
HF Energy	-223.982674
Nuclear repulsion energy	123.595040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3731	3502	35.65
2	A	3624	3401	4.50
3	A	1914	1796	402.46
4	A	1694	1590	0.12
5	A	1235	1159	3.69
6	A	986	926	6.03
7	A	684	642	140.17
8	A	483	454	3.58
9	A	413	387	85.60
10	B	3731	3502	26.52
11	B	3621	3398	52.58
12	B	1702	1598	214.10
13	B	1479	1388	192.84
14	B	1112	1044	19.15
15	B	819	769	191.43
16	B	612	574	299.79
17	B	577	541	47.37
18	B	458	430	33.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
O2	0.000	0.000	1.361
N3	0.000	1.160	-0.618
N4	0.000	-1.160	-0.618
H5	0.222	1.976	-0.063
H6	0.514	1.116	-1.489
H7	-0.222	-1.976	-0.063
H8	-0.514	-1.116	-1.489

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2160	1.3888	1.3888	1.9992	2.0443	1.9992	2.0443
O2	1.2160		2.2945	2.2945	2.4461	3.1035	2.4461	3.1035
N3	1.3888	2.2945		2.3201	1.0114	1.0117	3.1924	2.4901
N4	1.3888	2.2945	2.3201		3.1924	2.4901	1.0114	1.0117
H5	1.9992	2.4461	1.0114	3.1924		1.6902	3.9766	3.4830
H6	2.0443	3.1035	1.0117	2.4901	1.6902		3.4830	2.4566
H7	1.9992	2.4461	3.1924	1.0114	3.9766	3.4830		1.6902
H8	2.0443	3.1035	2.4901	1.0117	3.4830	2.4566	1.6902

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP3/6-31G*

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	111.843	C1	N3	H6	115.879
C1	N4	H7	111.843	C1	N4	H8	115.879
O2	C1	N3	123.357	O2	C1	N4	123.357
N3	C1	N4	113.287	H5	N3	H6	113.324
H7	N4	H8	113.324

	hartrees
Energy at 0K	-224.616768
Energy at 298.15K	-224.622693
HF Energy	-223.980486
Nuclear repulsion energy	123.648638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3530	38.39
2	A'	3650	3426	14.29
3	A'	1900	1783	434.70
4	A'	1704	1599	23.57
5	A'	1229	1154	5.07
6	A'	994	933	10.90
7	A'	788	739	74.60
8	A'	563	529	141.86
9	A'	513	481	138.93
10	A'	458	430	210.97
11	A"	3759	3528	31.45
12	A"	3642	3419	48.91
13	A"	1691	1587	224.85
14	A"	1484	1392	194.97
15	A"	1070	1005	16.54
16	A"	587	551	39.09
17	A"	476	447	128.05
18	A"	202	190	30.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.140	0.000
O2	0.043	1.358	0.000
N3	0.043	-0.606	1.164
N4	0.043	-0.606	-1.164
H5	-0.175	-0.066	1.989
H6	-0.324	-1.546	1.162
H7	-0.175	-0.066	-1.989
H8	-0.324	-1.546	-1.162

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2180	1.3832	1.3832	2.0079	2.0743	2.0079	2.0743
O2	1.2180		2.2826	2.2826	2.4554	3.1488	2.4554	3.1488
N3	1.3832	2.2826		2.3287	1.0095	1.0093	3.2067	2.5356
N4	1.3832	2.2826	2.3287		3.2067	2.5356	1.0095	1.0093
H5	2.0079	2.4554	1.0095	3.2067		1.7025	3.9780	3.4844
H6	2.0743	3.1488	1.0093	2.5356	1.7025		3.4844	2.3234
H7	2.0079	2.4554	3.2067	1.0095	3.9780	3.4844		1.7025
H8	2.0743	3.1488	2.5356	1.0093	3.4844	2.3234	1.7025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.186	C1	N3	H6	119.407
C1	N4	H7	113.186	C1	N4	H8	119.407
O2	C1	N3	122.565	O2	C1	N4	122.565
N3	C1	N4	114.662	H5	N3	H6	114.985
H7	N4	H8	114.985

	hartrees
Energy at 0K	-224.615252
Energy at 298.15K
HF Energy	-223.980542
Nuclear repulsion energy	123.883804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3820	3585	64.58
2	A₁	3696	3469	13.64
3	A₁	1888	1772	504.12
4	A₁	1678	1575	6.28
5	A₁	1186	1113	0.25
6	A₁	1010	948	9.35
7	A₁	490	460	2.92
8	A₂	381	358	0.00
9	A₂	492i	461i	0.00
10	B₁	777	729	15.05
11	B₁	579	544	13.86
12	B₁	383i	359i	646.07
13	B₂	3818	3583	43.41
14	B₂	3689	3462	87.03
15	B₂	1678	1575	341.77
16	B₂	1490	1398	200.95
17	B₂	1028	965	7.56
18	B₂	574	539	16.49

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.362
N3	1.156	-0.598
N4	-1.156	-0.598
H5	2.023	-0.089
H6	1.180	-1.603
H7	-2.023	-0.089
H8	-1.180	-1.603

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2203	1.3720	1.3720	2.0360	2.1062	2.0360	2.1062
O2	1.2203		2.2753	2.2753	2.4894	3.1911	2.4894	3.1911
N3	1.3720	2.2753		2.3113	1.0057	1.0053	3.2191	2.5427
N4	1.3720	2.2753	2.3113		3.2191	2.5427	1.0057	1.0053
H5	2.0360	2.4894	1.0057	3.2191		1.7329	4.0458	3.5428
H6	2.1062	3.1911	1.0053	2.5427	1.7329		3.5428	2.3601
H7	2.0360	2.4894	3.2191	1.0057	4.0458	3.5428		1.7329
H8	2.1062	3.1911	2.5427	1.0053	3.5428	2.3601	1.7329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.966	C1	N3	H6	124.011
C1	N4	H7	116.966	C1	N4	H8	124.011
O2	C1	N3	122.620	O2	C1	N4	122.620
N3	C1	N4	114.760	H5	N3	H6	119.023
H7	N4	H8	119.023

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)