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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	-223.120482
Energy at 298.15K	-223.126453
HF Energy	-222.734646
Nuclear repulsion energy	122.939460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3525	38.91
2	A	3652	3412	8.97
3	A	1825	1706	362.60
4	A	1752	1637	1.57
5	A	1208	1129	2.15
6	A	968	904	9.17
7	A	510	477	0.76
8	A	495	462	14.35
9	A	234	219	66.50
10	B	3771	3523	28.09
11	B	3643	3404	51.76
12	B	1732	1618	159.47
13	B	1453	1358	314.68
14	B	1064	994	28.74
15	B	805	752	145.16
16	B	585	547	95.26
17	B	575	537	95.81
18	B	424	396	503.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.149
O2	0.000	0.000	1.384
N3	0.000	1.157	-0.613
N4	0.000	-1.157	-0.613
H5	0.040	2.027	-0.109
H6	0.266	1.157	-1.583
H7	-0.040	-2.027	-0.109
H8	-0.266	-1.157	-1.583

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2351	1.3848	1.3848	2.0433	2.0991	2.0433	2.0991
O2	1.2351		2.3073	2.3073	2.5171	3.1950	2.5171	3.1950
N3	1.3848	2.3073		2.3136	1.0060	1.0056	3.2233	2.5230
N4	1.3848	2.3073	2.3136		3.2233	2.5230	1.0060	1.0056
H5	2.0433	2.5171	1.0060	3.2233		1.7260	4.0540	3.5216
H6	2.0991	3.1950	1.0056	2.5230	1.7260		3.5216	2.3745
H7	2.0433	2.5171	3.2233	1.0060	4.0540	3.5216		1.7260
H8	2.0991	3.1950	2.5230	1.0056	3.5216	2.3745	1.7260

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CISD/3-21G*

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	116.542	C1	N3	H6	122.034
C1	N4	H7	116.542	C1	N4	H8	122.034
O2	C1	N3	123.348	O2	C1	N4	123.348
N3	C1	N4	113.305	H5	N3	H6	118.179
H7	N4	H8	118.179

	hartrees
Energy at 0K	-223.120346
Energy at 298.15K
HF Energy	-222.735412
Nuclear repulsion energy	123.010634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3541	43.11
2	A'	3666	3426	10.36
3	A'	1819	1699	383.80
4	A'	1752	1637	1.80
5	A'	1202	1123	1.88
6	A'	973	909	10.48
7	A'	808	755	128.66
8	A'	584	546	76.34
9	A'	504	471	2.38
10	A'	402	376	699.32
11	A"	3786	3538	30.55
12	A"	3656	3416	56.68
13	A"	1727	1614	166.10
14	A"	1455	1360	331.82
15	A"	1040	972	19.88
16	A"	580	542	15.16
17	A"	465	434	0.00
18	A"	173i	161i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.147	0.000
O2	0.000	1.383	0.000
N3	-0.000	-0.607	1.157
N4	-0.000	-0.607	-1.157
H5	0.000	-0.110	2.030
H6	-0.000	-1.611	1.170
H7	0.000	-0.110	-2.030
H8	-0.000	-1.611	-1.170

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2363	1.3813	1.3813	2.0466	2.1115	2.0466	2.1115
O2	1.2363		2.3022	2.3022	2.5200	3.2146	2.5200	3.2146
N3	1.3813	2.3022		2.3150	1.0049	1.0042	3.2266	2.5345
N4	1.3813	2.3022	2.3150		3.2266	2.5345	1.0049	1.0042
H5	2.0466	2.5200	1.0049	3.2266		1.7311	4.0610	3.5350
H6	2.1115	3.2146	1.0042	2.5345	1.7311		3.5350	2.3393
H7	2.0466	2.5200	3.2266	1.0049	4.0610	3.5350		1.7311
H8	2.1115	3.2146	2.5345	1.0042	3.5350	2.3393	1.7311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.241	C1	N3	H6	123.768
C1	N4	H7	117.241	C1	N4	H8	123.768
O2	C1	N3	123.073	O2	C1	N4	123.073
N3	C1	N4	113.853	H5	N3	H6	118.992
H7	N4	H8	118.992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3790	3541	43.06
2	A₁	3666	3426	10.40
3	A₁	1819	1700	384.18
4	A₁	1752	1637	1.58
5	A₁	1202	1123	1.85
6	A₁	973	909	10.51
7	A₁	504	471	2.37
8	A₂	465	434	0.00
9	A₂	173i	162i	0.00
10	B₁	808	755	128.56
11	B₁	584	546	75.84
12	B₁	402	375	699.95
13	B₂	3787	3538	30.61
14	B₂	3656	3416	56.57
15	B₂	1727	1614	165.91
16	B₂	1455	1359	331.83
17	B₂	1040	972	19.98
18	B₂	580	542	15.15

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2362	1.3814	1.3814	2.0467	2.1116	2.0467	2.1116
O2	1.2362		2.3023	2.3023	2.5202	3.2146	2.5202	3.2146
N3	1.3814	2.3023		2.3150	1.0049	1.0042	3.2266	2.5343
N4	1.3814	2.3023	2.3150		3.2266	2.5343	1.0049	1.0042
H5	2.0467	2.5202	1.0049	3.2266		1.7311	4.0611	3.5348
H6	2.1116	3.2146	1.0042	2.5343	1.7311		3.5348	2.3388
H7	2.0467	2.5202	3.2266	1.0049	4.0611	3.5348		1.7311
H8	2.1116	3.2146	2.5343	1.0042	3.5348	2.3388	1.7311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.243	C1	N3	H6	123.761
C1	N4	H7	117.243	C1	N4	H8	123.761
O2	C1	N3	123.081	O2	C1	N4	123.081
N3	C1	N4	113.838	H5	N3	H6	118.996
H7	N4	H8	118.996

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CISD/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)