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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	-224.634741
Energy at 298.15K	-224.641156
HF Energy	-224.041700
Nuclear repulsion energy	124.543697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3840	3553	33.00
2	A	3733	3454	4.19
3	A	1935	1790	473.10
4	A	1755	1624	0.31
5	A	1265	1171	4.96
6	A	1000	925	8.01
7	A	688	637	124.43
8	A	497	460	3.40
9	A	417	386	86.92
10	B	3840	3553	21.70
11	B	3728	3449	47.13
12	B	1762	1630	216.68
13	B	1498	1386	217.01
14	B	1132	1048	25.14
15	B	858	794	166.86
16	B	621	574	274.83
17	B	594	549	85.82
18	B	479	443	38.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
O2	0.000	0.000	1.349
N3	0.000	1.154	-0.612
N4	0.000	-1.154	-0.612
H5	0.207	1.969	-0.070
H6	0.483	1.113	-1.487
H7	-0.207	-1.969	-0.070
H8	-0.483	-1.113	-1.487

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2018	1.3814	1.3814	1.9920	2.0357	1.9920	2.0357
O2	1.2018		2.2754	2.2754	2.4364	3.0848	2.4364	3.0848
N3	1.3814	2.2754		2.3081	1.0002	1.0004	3.1765	2.4780
N4	1.3814	2.2754	2.3081		3.1765	2.4780	1.0002	1.0004
H5	1.9920	2.4364	1.0002	3.1765		1.6776	3.9601	3.4619
H6	2.0357	3.0848	1.0004	2.4780	1.6776		3.4619	2.4276
H7	1.9920	2.4364	3.1765	1.0002	3.9601	3.4619		1.6776
H8	2.0357	3.0848	2.4780	1.0004	3.4619	2.4276	1.6776

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CISD/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.541	C1	N3	H6	116.533
C1	N4	H7	112.541	C1	N4	H8	116.533
O2	C1	N3	123.340	O2	C1	N4	123.340
N3	C1	N4	113.319	H5	N3	H6	113.970
H7	N4	H8	113.970

	hartrees
Energy at 0K	-224.632142
Energy at 298.15K	-224.638106
HF Energy	-224.039550
Nuclear repulsion energy	124.594019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3872	3582	36.11
2	A'	3758	3477	12.23
3	A'	1920	1776	509.86
4	A'	1762	1631	18.00
5	A'	1256	1162	5.49
6	A'	1009	933	11.76
7	A'	830	768	64.88
8	A'	570	528	87.66
9	A'	516	477	112.46
10	A'	463	428	296.24
11	A"	3869	3580	25.27
12	A"	3748	3468	46.05
13	A"	1750	1619	223.67
14	A"	1502	1390	231.03
15	A"	1090	1008	21.34
16	A"	603	558	31.84
17	A"	466	431	108.30
18	A"	191	177	31.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.143	0.000
O2	0.039	1.346	0.000
N3	0.039	-0.600	1.158
N4	0.039	-0.600	-1.158
H5	-0.164	-0.073	1.981
H6	-0.290	-1.542	1.156
H7	-0.164	-0.073	-1.981
H8	-0.290	-1.542	-1.156

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2039	1.3758	1.3758	2.0005	2.0655	2.0005	2.0655
O2	1.2039		2.2646	2.2646	2.4454	3.1287	2.4454	3.1287
N3	1.3758	2.2646		2.3156	0.9985	0.9981	3.1894	2.5199
N4	1.3758	2.2646	2.3156		3.1894	2.5199	0.9985	0.9981
H5	2.0005	2.4454	0.9985	3.1894		1.6902	3.9624	3.4666
H6	2.0655	3.1287	0.9981	2.5199	1.6902		3.4666	2.3120
H7	2.0005	2.4454	3.1894	0.9985	3.9624	3.4666		1.6902
H8	2.0655	3.1287	2.5199	0.9981	3.4666	2.3120	1.6902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.879	C1	N3	H6	120.095
C1	N4	H7	113.879	C1	N4	H8	120.095
O2	C1	N3	122.626	O2	C1	N4	122.626
N3	C1	N4	114.608	H5	N3	H6	115.672
H7	N4	H8	115.672

	hartrees
Energy at 0K	-224.630959
Energy at 298.15K
HF Energy	-224.039245
Nuclear repulsion energy	124.756881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3917	3625	56.97
2	A₁	3789	3506	9.64
3	A₁	1907	1764	570.26
4	A₁	1744	1614	0.44
5	A₁	1218	1127	0.66
6	A₁	1021	944	10.98
7	A₁	503	466	2.71
8	A₂	387	358	0.00
9	A₂	501i	463i	0.00
10	B₁	820	758	14.28
11	B₁	586	543	11.46
12	B₁	379i	350i	619.97
13	B₂	3915	3622	32.31
14	B₂	3780	3498	76.27
15	B₂	1739	1609	298.92
16	B₂	1505	1393	260.48
17	B₂	1054	975	11.18
18	B₂	592	547	16.72

Atom	y (Å)	z (Å)
C1	0.000	0.144
O2	0.000	1.350
N3	1.151	-0.593
N4	-1.151	-0.593
H5	2.011	-0.091
H6	1.174	-1.588
H7	-2.011	-0.091
H8	-1.174	-1.588

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2063	1.3668	1.3668	2.0247	2.0924	2.0247	2.0924
O2	1.2063		2.2586	2.2586	2.4742	3.1641	2.4742	3.1641
N3	1.3668	2.2586		2.3019	0.9958	0.9950	3.2015	2.5291
N4	1.3668	2.2586	2.3019		3.2015	2.5291	0.9958	0.9950
H5	2.0247	2.4742	0.9958	3.2015		1.7148	4.0219	3.5194
H6	2.0924	3.1641	0.9950	2.5291	1.7148		3.5194	2.3485
H7	2.0247	2.4742	3.2015	0.9958	4.0219	3.5194		1.7148
H8	2.0924	3.1641	2.5291	0.9950	3.5194	2.3485	1.7148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.090	C1	N3	H6	123.976
C1	N4	H7	117.090	C1	N4	H8	123.976
O2	C1	N3	122.636	O2	C1	N4	122.636
N3	C1	N4	114.728	H5	N3	H6	118.933
H7	N4	H8	118.933

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)