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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	-225.125254
Energy at 298.15K	-225.119853
HF Energy	-223.984692
Nuclear repulsion energy	125.065905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3926	3699	54.02
2	A	3815	3595	5.46
3	A	2000	1885	538.30
4	A	1806	1701	0.02
5	A	1304	1228	5.57
6	A	1035	975	8.42
7	A	649	611	90.91
8	A	514	485	3.61
9	A	417	393	99.25
10	B	3926	3699	33.57
11	B	3811	3591	69.33
12	B	1812	1707	226.69
13	B	1550	1461	244.17
14	B	1166	1099	24.18
15	B	882	831	180.94
16	B	630	594	122.39
17	B	599	564	239.29
18	B	483	455	96.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.149
O2	0.000	0.000	1.372
N3	0.000	1.157	-0.619
N4	0.000	-1.157	-0.619
H5	0.206	1.987	-0.079
H6	0.453	1.124	-1.523
H7	-0.206	-1.987	-0.079
H8	-0.453	-1.124	-1.523

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2233	1.3885	1.3885	2.0105	2.0656	2.0105	2.0656
O2	1.2233		2.3029	2.3029	2.4690	3.1393	2.4690	3.1393
N3	1.3885	2.3029		2.3135	1.0116	1.0121	3.1964	2.4954
N4	1.3885	2.3029	2.3135		3.1964	2.4954	1.0116	1.0121
H5	2.0105	2.4690	1.0116	3.1964		1.7007	3.9952	3.4931
H6	2.0656	3.1393	1.0121	2.4954	1.7007		3.4931	2.4245
H7	2.0105	2.4690	3.1964	1.0116	3.9952	3.4931		1.7007
H8	2.0656	3.1393	2.4954	1.0121	3.4931	2.4245	1.7007

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: G3

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	113.388	C1	N3	H6	117.744
C1	N4	H7	113.388	C1	N4	H8	117.744
O2	C1	N3	123.017	O2	C1	N4	123.017
N3	C1	N4	113.967	H5	N3	H6	114.410
H7	N4	H8	114.410

	hartrees
Energy at 0K	-225.126675
Energy at 298.15K	-225.121363
HF Energy	-223.982603
Nuclear repulsion energy	125.159001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3964	3735	64.64
2	A'	3845	3623	15.85
3	A'	1981	1866	579.52
4	A'	1810	1706	11.24
5	A'	1289	1215	5.12
6	A'	1047	986	12.37
7	A'	861	811	79.60
8	A'	587	553	31.25
9	A'	522	491	17.18
10	A'	375	353	545.17
11	A"	3961	3732	38.63
12	A"	3836	3615	71.22
13	A"	1800	1696	252.96
14	A"	1554	1464	258.92
15	A"	1123	1058	16.30
16	A"	622	586	28.46
17	A"	454	428	46.28
18	A"	103i	97i	50.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.140	0.000
O2	0.043	1.366	0.000
N3	0.043	-0.609	1.163
N4	0.043	-0.609	-1.163
H5	-0.171	-0.069	1.991
H6	-0.319	-1.553	1.163
H7	-0.171	-0.069	-1.991
H8	-0.319	-1.553	-1.163

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2264	1.3841	1.3841	2.0100	2.0795	2.0100	2.0795
O2	1.2264		2.2921	2.2921	2.4639	3.1626	2.4639	3.1626
N3	1.3841	2.2921		2.3266	1.0109	1.0106	3.2073	2.5364
N4	1.3841	2.2921	2.3266		3.2073	2.5364	1.0109	1.0106
H5	2.0100	2.4639	1.0109	3.2073		1.7050	3.9823	3.4887
H6	2.0795	3.1626	1.0106	2.5364	1.7050		3.4887	2.3262
H7	2.0100	2.4639	3.2073	1.0109	3.9823	3.4887		1.7050
H8	2.0795	3.1626	2.5364	1.0106	3.4887	2.3262	1.7050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.585	C1	N3	H6	121.060
C1	N4	H7	114.585	C1	N4	H8	121.060
O2	C1	N3	122.735	O2	C1	N4	122.735
N3	C1	N4	114.375	H5	N3	H6	116.168
H7	N4	H8	116.168

	hartrees
Energy at 0K	-225.127373
Energy at 298.15K	-225.122433
HF Energy	-223.982192
Nuclear repulsion energy	125.269488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3991	3761	83.01
2	A₁	3865	3641	10.86
3	A₁	1969	1855	616.63
4	A₁	1798	1694	1.58
5	A₁	1265	1191	1.64
6	A₁	1055	994	10.72
7	A₁	521	491	2.90
8	A₂	439	413	0.00
9	A₂	433i	408i	0.00
10	B₁	861	811	47.58
11	B₁	611	576	10.00
12	B₁	274i	259i	684.87
13	B₂	3989	3758	44.02
14	B₂	3856	3633	96.21
15	B₂	1793	1689	305.39
16	B₂	1557	1467	277.01
17	B₂	1100	1036	10.77
18	B₂	616	581	20.17

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.370
N3	1.155	-0.601
N4	-1.155	-0.601
H5	2.025	-0.093
H6	1.181	-1.608
H7	-2.025	-0.093
H8	-1.181	-1.608

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2276	1.3740	1.3740	2.0382	2.1111	2.0382	2.1111
O2	1.2276		2.2849	2.2849	2.4977	3.2033	2.4977	3.2033
N3	1.3740	2.2849		2.3106	1.0072	1.0068	3.2203	2.5435
N4	1.3740	2.2849	2.3106		3.2203	2.5435	1.0072	1.0068
H5	2.0382	2.4977	1.0072	3.2203		1.7343	4.0492	3.5452
H6	2.1111	3.2033	1.0068	2.5435	1.7343		3.5452	2.3611
H7	2.0382	2.4977	3.2203	1.0072	4.0492	3.5452		1.7343
H8	2.1111	3.2033	2.5435	1.0068	3.5452	2.3611	1.7343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.030	C1	N3	H6	123.993
C1	N4	H7	117.030	C1	N4	H8	123.993
O2	C1	N3	122.629	O2	C1	N4	122.629
N3	C1	N4	114.741	H5	N3	H6	118.977
H7	N4	H8	118.977

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: G3

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)