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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	3	no	C2V	¹A₁

	hartrees
Energy at 0K	-224.797888
Energy at 298.15K	-224.804153
HF Energy	-224.014992
Nuclear repulsion energy	123.869568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3747	3550	38.19
2	A	3635	3443	3.95
3	A	1869	1771	352.22
4	A	1658	1571	0.08
5	A	1212	1148	3.64
6	A	966	915	5.29
7	A	642	608	105.02
8	A	476	451	1.99
9	A	398	377	70.97
10	B	3746	3549	25.76
11	B	3631	3440	51.03
12	B	1664	1577	172.92
13	B	1445	1369	175.13
14	B	1084	1027	20.63
15	B	814	771	107.06
16	B	595	563	209.84
17	B	560	531	99.23
18	B	451	427	49.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.150
O2	0.000	0.000	1.361
N3	0.000	1.155	-0.614
N4	0.000	-1.155	-0.614
H5	0.217	1.977	-0.077
H6	0.446	1.117	-1.516
H7	-0.217	-1.977	-0.077
H8	-0.446	-1.117	-1.516

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2109	1.3848	1.3848	2.0021	2.0543	2.0021	2.0543
O2	1.2109		2.2879	2.2879	2.4544	3.1176	2.4544	3.1176
N3	1.3848	2.2879		2.3099	1.0061	1.0062	3.1854	2.4846
N4	1.3848	2.2879	2.3099		3.1854	2.4846	1.0061	1.0062
H5	2.0021	2.4544	1.0061	3.1854		1.6917	3.9784	3.4763
H6	2.0543	3.1176	1.0062	2.4846	1.6917		3.4763	2.4055
H7	2.0021	2.4544	3.1854	1.0061	3.9784	3.4763		1.6917
H8	2.0543	3.1176	2.4846	1.0062	3.4763	2.4055	1.6917

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: QCISD/6-31G(2df,p)

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	112.772	C1	N3	H6	117.576
C1	N4	H7	112.772	C1	N4	H8	117.576
O2	C1	N3	123.488	O2	C1	N4	123.488
N3	C1	N4	113.023	H5	N3	H6	114.430
H7	N4	H8	114.430

	hartrees
Energy at 0K	-224.794295
Energy at 298.15K
HF Energy	-224.013269
Nuclear repulsion energy	124.215457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3843	3641	66.00
2	A₁	3709	3514	11.17
3	A₁	1845	1748	424.42
4	A₁	1651	1565	3.56
5	A₁	1167	1105	0.45
6	A₁	990	938	9.33
7	A₁	483	458	2.66
8	A₂	385	365	0.00
9	A₂	455i	431i	0.00
10	B₁	797	755	9.71
11	B₁	582	551	8.66
12	B₁	363i	343i	467.60
13	B₂	3840	3638	39.40
14	B₂	3700	3505	85.94
15	B₂	1647	1560	274.35
16	B₂	1458	1381	192.28
17	B₂	1008	955	10.27
18	B₂	567	538	15.69

Atom	y (Å)	z (Å)
C1	0.000	0.145
O2	0.000	1.359
N3	1.153	-0.597
N4	-1.153	-0.597
H5	2.017	-0.092
H6	1.171	-1.597
H7	-2.017	-0.092
H8	-1.171	-1.597

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2148	1.3709	1.3709	2.0305	2.0992	2.0305	2.0992
O2	1.2148		2.2711	2.2711	2.4846	3.1804	2.4846	3.1804
N3	1.3709	2.2711		2.3054	1.0011	1.0002	3.2095	2.5300
N4	1.3709	2.2711	2.3054		3.2095	2.5300	1.0011	1.0002
H5	2.0305	2.4846	1.0011	3.2095		1.7267	4.0334	3.5257
H6	2.0992	3.1804	1.0002	2.5300	1.7267		3.5257	2.3426
H7	2.0305	2.4846	3.2095	1.0011	4.0334	3.5257		1.7267
H8	2.0992	3.1804	2.5300	1.0002	3.5257	2.3426	1.7267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.897	C1	N3	H6	123.835
C1	N4	H7	116.897	C1	N4	H8	123.835
O2	C1	N3	122.769	O2	C1	N4	122.769
N3	C1	N4	114.462	H5	N3	H6	119.269
H7	N4	H8	119.269

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)