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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	-224.623780
Energy at 298.15K	-224.630096
HF Energy	-223.982268
Nuclear repulsion energy	123.448341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3508	32.27
2	A	3597	3405	3.68
3	A	1905	1803	388.40
4	A	1690	1599	0.05
5	A	1231	1165	3.50
6	A	980	928	5.88
7	A	688	651	142.76
8	A	482	456	3.27
9	A	411	389	85.93
10	B	3706	3508	23.96
11	B	3594	3402	47.59
12	B	1698	1607	206.29
13	B	1473	1394	190.16
14	B	1110	1050	19.70
15	B	819	775	195.41
16	B	612	579	299.47
17	B	575	544	40.51
18	B	454	430	29.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.366
N3	0.000	1.159	-0.616
N4	0.000	-1.159	-0.616
H5	0.208	1.988	-0.074
H6	0.458	1.127	-1.519
H7	-0.208	-1.988	-0.074
H8	-0.458	-1.127	-1.519

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2179	1.3883	1.3883	2.0113	2.0631	2.0113	2.0631
O2	1.2179		2.2959	2.2959	2.4635	3.1302	2.4635	3.1302
N3	1.3883	2.2959		2.3185	1.0120	1.0124	3.2006	2.5002
N4	1.3883	2.2959	2.3185		3.2006	2.5002	1.0120	1.0124
H5	2.0113	2.4635	1.0120	3.2006		1.7002	3.9981	3.4978
H6	2.0631	3.1302	1.0124	2.5002	1.7002		3.4978	2.4328
H7	2.0113	2.4635	3.2006	1.0120	3.9981	3.4978		1.7002
H8	2.0631	3.1302	2.5002	1.0124	3.4978	2.4328	1.7002

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCD/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	112.909	C1	N3	H6	117.642
C1	N4	H7	112.909	C1	N4	H8	117.642
O2	C1	N3	123.382	O2	C1	N4	123.382
N3	C1	N4	113.236	H5	N3	H6	114.255
H7	N4	H8	114.255

	hartrees
Energy at 0K	-224.620918
Energy at 298.15K	-224.626845
HF Energy	-223.980078
Nuclear repulsion energy	123.507710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3536	34.59
2	A'	3624	3430	12.84
3	A'	1892	1790	420.39
4	A'	1700	1609	23.32
5	A'	1226	1161	4.91
6	A'	989	936	11.46
7	A'	787	744	77.57
8	A'	563	533	161.28
9	A'	514	486	129.45
10	A'	458	434	192.05
11	A"	3734	3534	28.93
12	A"	3616	3422	44.25
13	A"	1686	1596	214.96
14	A"	1478	1399	193.15
15	A"	1068	1011	17.21
16	A"	585	554	40.39
17	A"	479	453	133.16
18	A"	204	193	28.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.141	0.000
O2	0.044	1.360	0.000
N3	0.044	-0.607	1.165
N4	0.044	-0.607	-1.165
H5	-0.178	-0.066	1.990
H6	-0.330	-1.546	1.161
H7	-0.178	-0.066	-1.990
H8	-0.330	-1.546	-1.161

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2194	1.3847	1.3847	2.0098	2.0759	2.0098	2.0759
O2	1.2194		2.2857	2.2857	2.4586	3.1516	2.4586	3.1516
N3	1.3847	2.2857		2.3299	1.0113	1.0111	3.2090	2.5365
N4	1.3847	2.2857	2.3299		3.2090	2.5365	1.0113	1.0111
H5	2.0098	2.4586	1.0113	3.2090		1.7031	3.9808	3.4852
H6	2.0759	3.1516	1.0111	2.5365	1.7031		3.4852	2.3227
H7	2.0098	2.4586	3.2090	1.0113	3.9808	3.4852		1.7031
H8	2.0759	3.1516	2.5365	1.0111	3.4852	2.3227	1.7031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.110	C1	N3	H6	119.288
C1	N4	H7	113.110	C1	N4	H8	119.288
O2	C1	N3	122.617	O2	C1	N4	122.617
N3	C1	N4	114.553	H5	N3	H6	114.732
H7	N4	H8	114.732

	hartrees
Energy at 0K	-224.619306
Energy at 298.15K
HF Energy	-223.980219
Nuclear repulsion energy	123.762999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3798	3595	60.59
2	A₁	3673	3477	12.65
3	A₁	1880	1780	492.25
4	A₁	1674	1584	5.78
5	A₁	1181	1118	0.17
6	A₁	1005	952	9.91
7	A₁	489	463	2.73
8	A₂	380	360	0.00
9	A₂	496i	469i	0.00
10	B₁	776	734	15.09
11	B₁	578	547	13.53
12	B₁	387i	367i	644.60
13	B₂	3796	3593	41.23
14	B₂	3665	3469	82.31
15	B₂	1673	1583	333.42
16	B₂	1485	1406	201.91
17	B₂	1024	970	7.90
18	B₂	572	541	16.13

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.364
N3	1.156	-0.599
N4	-1.156	-0.599
H5	2.025	-0.090
H6	1.180	-1.605
H7	-2.025	-0.090
H8	-1.180	-1.605

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2218	1.3730	1.3730	2.0386	2.1088	2.0386	2.1088
O2	1.2218		2.2778	2.2778	2.4934	3.1953	2.4934	3.1953
N3	1.3730	2.2778		2.3117	1.0072	1.0068	3.2215	2.5437
N4	1.3730	2.2778	2.3117		3.2215	2.5437	1.0072	1.0068
H5	2.0386	2.4934	1.0072	3.2215		1.7347	4.0506	3.5455
H6	2.1088	3.1953	1.0068	2.5437	1.7347		3.5455	2.3605
H7	2.0386	2.4934	3.2215	1.0072	4.0506	3.5455		1.7347
H8	2.1088	3.1953	2.5437	1.0068	3.5455	2.3605	1.7347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.017	C1	N3	H6	124.054
C1	N4	H7	117.017	C1	N4	H8	124.054
O2	C1	N3	122.664	O2	C1	N4	122.664
N3	C1	N4	114.672	H5	N3	H6	118.929
H7	N4	H8	118.929

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)