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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	-224.817631
Energy at 298.15K	-224.823954
HF Energy	-224.052710
Nuclear repulsion energy	123.646891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3740	3548	36.11
2	A	3624	3438	3.58
3	A	1859	1764	353.62
4	A	1642	1557	0.19
5	A	1204	1142	3.23
6	A	964	914	8.21
7	A	683	648	122.63
8	A	481	457	1.66
9	A	405	384	72.95
10	B	3740	3548	24.47
11	B	3621	3435	48.36
12	B	1651	1566	194.43
13	B	1431	1357	188.39
14	B	1075	1020	25.71
15	B	810	769	136.43
16	B	603	572	267.22
17	B	569	540	47.83
18	B	464	440	29.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.151
O2	0.000	0.000	1.365
N3	0.000	1.157	-0.621
N4	0.000	-1.157	-0.621
H5	0.234	1.972	-0.075
H6	0.510	1.098	-1.489
H7	-0.234	-1.972	-0.075
H8	-0.510	-1.098	-1.489

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2140	1.3910	1.3910	1.9987	2.0382	1.9987	2.0382
O2	1.2140		2.2983	2.2983	2.4527	3.0999	2.4527	3.0999
N3	1.3910	2.2983		2.3146	1.0085	1.0087	3.1854	2.4696
N4	1.3910	2.2983	2.3146		3.1854	2.4696	1.0085	1.0087
H5	1.9987	2.4527	1.0085	3.1854		1.6858	3.9720	3.4609
H6	2.0382	3.0999	1.0087	2.4696	1.6858		3.4609	2.4210
H7	1.9987	2.4527	3.1854	1.0085	3.9720	3.4609		1.6858
H8	2.0382	3.0999	2.4696	1.0087	3.4609	2.4210	1.6858

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2=FULL/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	111.820	C1	N3	H6	115.358
C1	N4	H7	111.820	C1	N4	H8	115.358
O2	C1	N3	123.698	O2	C1	N4	123.698
N3	C1	N4	112.605	H5	N3	H6	113.374
H7	N4	H8	113.374

	hartrees
Energy at 0K	-224.815093
Energy at 298.15K	-224.821116
HF Energy	-224.050752
Nuclear repulsion energy	123.667548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3572	36.92
2	A'	3644	3457	11.36
3	A'	1852	1756	378.22
4	A'	1655	1570	21.49
5	A'	1198	1136	4.34
6	A'	970	920	11.70
7	A'	787	747	60.14
8	A'	570	541	206.01
9	A'	516	490	113.98
10	A'	470	446	67.90
11	A"	3763	3569	27.24
12	A"	3636	3449	44.87
13	A"	1643	1558	200.53
14	A"	1435	1361	191.47
15	A"	1039	986	24.58
16	A"	579	549	39.18
17	A"	486	461	134.36
18	A"	245	232	11.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.146	0.000
O2	0.046	1.361	0.000
N3	0.046	-0.610	1.162
N4	0.046	-0.610	-1.162
H5	-0.189	-0.074	1.983
H6	-0.338	-1.540	1.143
H7	-0.189	-0.074	-1.983
H8	-0.338	-1.540	-1.143

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2152	1.3869	1.3869	2.0044	2.0662	2.0044	2.0662
O2	1.2152		2.2877	2.2877	2.4587	3.1415	2.4587	3.1415
N3	1.3869	2.2877		2.3243	1.0072	1.0067	3.1985	2.5151
N4	1.3869	2.2877	2.3243		3.1985	2.5151	1.0072	1.0067
H5	2.0044	2.4587	1.0072	3.1985		1.6957	3.9650	3.4551
H6	2.0662	3.1415	1.0067	2.5151	1.6957		3.4551	2.2856
H7	2.0044	2.4587	3.1985	1.0072	3.9650	3.4551		1.6957
H8	2.0662	3.1415	2.5151	1.0067	3.4551	2.2856	1.6957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.734	C1	N3	H6	118.495
C1	N4	H7	112.734	C1	N4	H8	118.495
O2	C1	N3	122.949	O2	C1	N4	122.949
N3	C1	N4	113.851	H5	N3	H6	114.712
H7	N4	H8	114.712

	hartrees
Energy at 0K	-224.812921
Energy at 298.15K
HF Energy	-224.050934
Nuclear repulsion energy	123.889279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3830	3633	66.16
2	A₁	3693	3503	10.48
3	A₁	1848	1753	449.01
4	A₁	1642	1557	3.16
5	A₁	1156	1097	0.06
6	A₁	985	934	11.73
7	A₁	485	460	1.96
8	A₂	339	321	0.00
9	A₂	535i	507i	0.00
10	B₁	768	729	2.51
11	B₁	559	531	11.27
12	B₁	449i	426i	494.82
13	B₂	3827	3630	38.71
14	B₂	3684	3495	82.47
15	B₂	1641	1556	297.20
16	B₂	1442	1368	214.34
17	B₂	998	947	11.88
18	B₂	566	537	13.97

Atom	y (Å)	z (Å)
C1	0.000	0.147
O2	0.000	1.365
N3	1.154	-0.600
N4	-1.154	-0.600
H5	2.021	-0.096
H6	1.171	-1.603
H7	-2.021	-0.096
H8	-1.171	-1.603

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2175	1.3752	1.3752	2.0355	2.1055	2.0355	2.1055
O2	1.2175		2.2791	2.2791	2.4937	3.1901	2.4937	3.1901
N3	1.3752	2.2791		2.3080	1.0030	1.0023	3.2147	2.5314
N4	1.3752	2.2791	2.3080		3.2147	2.5314	1.0030	1.0023
H5	2.0355	2.4937	1.0030	3.2147		1.7300	4.0418	3.5292
H6	2.1055	3.1901	1.0023	2.5314	1.7300		3.5292	2.3412
H7	2.0355	2.4937	3.2147	1.0030	4.0418	3.5292		1.7300
H8	2.1055	3.1901	2.5314	1.0023	3.5292	2.3412	1.7300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.857	C1	N3	H6	123.897
C1	N4	H7	116.857	C1	N4	H8	123.897
O2	C1	N3	122.947	O2	C1	N4	122.947
N3	C1	N4	114.106	H5	N3	H6	119.246
H7	N4	H8	119.246

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)