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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	-224.682142
Energy at 298.15K	-224.688397
HF Energy	-224.007466
Nuclear repulsion energy	123.306056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3551	56.14
2	A	3651	3429	5.62
3	A	1818	1707	449.27
4	A	1668	1567	2.27
5	A	1201	1128	3.23
6	A	971	912	10.85
7	A	638	599	113.19
8	A	481	451	3.88
9	A	384	361	72.71
10	B	3781	3551	36.51
11	B	3648	3426	63.29
12	B	1677	1575	206.37
13	B	1443	1355	227.69
14	B	1076	1010	23.77
15	B	780	733	104.04
16	B	595	559	295.95
17	B	563	529	46.79
18	B	470	442	57.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.142
O2	0.000	0.000	1.371
N3	-0.121	1.154	-0.618
N4	0.121	-1.154	-0.618
H5	0.000	1.994	-0.074
H6	0.347	1.167	-1.510
H7	0.000	-1.994	-0.074
H8	-0.347	-1.167	-1.510

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2290	1.3868	1.3868	2.0053	2.0524	2.0053	2.0524
O2	1.2290		2.3023	2.3023	2.4620	3.1278	2.4620	3.1278
N3	1.3868	2.3023		2.3205	1.0081	1.0080	3.1966	2.4971
N4	1.3868	2.3023	2.3205		3.1966	2.4971	1.0081	1.0080
H5	2.0053	2.4620	1.0081	3.1966		1.6932	3.9875	3.4895
H6	2.0524	3.1278	1.0080	2.4971	1.6932		3.4895	2.4359
H7	2.0053	2.4620	3.1966	1.0081	3.9875	3.4895		1.6932
H8	2.0524	3.1278	2.4971	1.0080	3.4895	2.4359	1.6932

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2=FULL/6-31+G**

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	112.769	C1	N3	H6	117.088
C1	N4	H7	112.769	C1	N4	H8	117.088
O2	C1	N3	123.213	O2	C1	N4	123.213
N3	C1	N4	113.575	H5	N3	H6	114.249
H7	N4	H8	114.249

	hartrees
Energy at 0K	-224.680329
Energy at 298.15K	-224.686292
HF Energy	-224.005962
Nuclear repulsion energy	123.335878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3805	3574	58.42
2	A'	3670	3447	11.85
3	A'	1810	1700	481.77
4	A'	1681	1579	16.00
5	A'	1198	1125	4.16
6	A'	976	917	13.27
7	A'	766	719	33.73
8	A'	557	524	122.19
9	A'	505	474	187.25
10	A'	470	442	139.90
11	A"	3802	3571	39.64
12	A"	3663	3440	62.58
13	A"	1671	1569	217.61
14	A"	1448	1360	227.25
15	A"	1046	982	22.07
16	A"	572	537	26.95
17	A"	465	436	115.01
18	A"	243	228	13.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.137	0.000
O2	0.041	1.367	0.000
N3	0.041	-0.607	1.165
N4	0.041	-0.607	-1.165
H5	-0.165	-0.075	1.994
H6	-0.293	-1.556	1.163
H7	-0.165	-0.075	-1.994
H8	-0.293	-1.556	-1.163

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2303	1.3829	1.3829	2.0120	2.0758	2.0120	2.0758
O2	1.2303		2.2922	2.2922	2.4691	3.1640	2.4691	3.1640
N3	1.3829	2.2922		2.3292	1.0067	1.0061	3.2095	2.5359
N4	1.3829	2.2922	2.3292		3.2095	2.5359	1.0067	1.0061
H5	2.0120	2.4691	1.0067	3.2095		1.7032	3.9875	3.4896
H6	2.0758	3.1640	1.0061	2.5359	1.7032		3.4896	2.3263
H7	2.0120	2.4691	3.2095	1.0067	3.9875	3.4896		1.7032
H8	2.0758	3.1640	2.5359	1.0061	3.4896	2.3263	1.7032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.772	C1	N3	H6	119.835
C1	N4	H7	113.772	C1	N4	H8	119.835
O2	C1	N3	122.505	O2	C1	N4	122.505
N3	C1	N4	114.739	H5	N3	H6	115.593
H7	N4	H8	115.593

	hartrees
Energy at 0K	-224.678885
Energy at 298.15K
HF Energy	-224.006579
Nuclear repulsion energy	123.503915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3855	3621	84.62
2	A₁	3708	3483	12.32
3	A₁	1805	1695	563.72
4	A₁	1666	1565	0.41
5	A₁	1159	1089	0.08
6	A₁	989	929	13.20
7	A₁	483	453	2.22
8	A₂	330	310	0.00
9	A₂	494i	464i	0.00
10	B₁	742	697	0.19
11	B₁	563	529	13.74
12	B₁	423i	397i	541.15
13	B₂	3853	3618	49.94
14	B₂	3701	3476	95.84
15	B₂	1665	1564	297.74
16	B₂	1453	1365	255.68
17	B₂	1009	947	12.32
18	B₂	562	528	12.24

Atom	y (Å)	z (Å)
C1	0.000	0.139
O2	0.000	1.371
N3	1.158	-0.601
N4	-1.158	-0.601
H5	2.023	-0.092
H6	1.182	-1.603
H7	-2.023	-0.092
H8	-1.182	-1.603

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2319	1.3741	1.3741	2.0365	2.1048	2.0365	2.1048
O2	1.2319		2.2863	2.2863	2.4967	3.1999	2.4967	3.1999
N3	1.3741	2.2863		2.3164	1.0035	1.0027	3.2219	2.5456
N4	1.3741	2.2863	2.3164		3.2219	2.5456	1.0035	1.0027
H5	2.0365	2.4967	1.0035	3.2219		1.7295	4.0467	3.5433
H6	2.1048	3.1999	1.0027	2.5456	1.7295		3.5433	2.3634
H7	2.0365	2.4967	3.2219	1.0035	4.0467	3.5433		1.7295
H8	2.1048	3.1999	2.5456	1.0027	3.5433	2.3634	1.7295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.005	C1	N3	H6	123.894
C1	N4	H7	117.005	C1	N4	H8	123.894
O2	C1	N3	122.551	O2	C1	N4	122.551
N3	C1	N4	114.898	H5	N3	H6	119.101
H7	N4	H8	119.101

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)