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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	-224.666789
Energy at 298.15K	-224.673086
HF Energy	-224.008778
Nuclear repulsion energy	123.112120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3716	3532	34.05
2	A	3594	3415	2.15
3	A	1865	1772	326.98
4	A	1626	1545	0.13
5	A	1199	1140	3.38
6	A	963	915	7.61
7	A	683	650	126.93
8	A	476	452	0.20
9	A	404	384	73.45
10	B	3717	3532	24.56
11	B	3592	3414	43.29
12	B	1637	1556	172.77
13	B	1433	1362	176.75
14	B	1080	1026	24.18
15	B	811	771	133.75
16	B	600	571	240.90
17	B	563	535	50.76
18	B	446	424	21.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.151
O2	0.000	0.000	1.371
N3	-0.157	1.151	-0.626
N4	0.157	-1.151	-0.626
H5	0.000	1.988	-0.071
H6	0.391	1.153	-1.482
H7	0.000	-1.988	-0.071
H8	-0.391	-1.153	-1.482

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2201	1.3971	1.3971	2.0000	2.0371	2.0000	2.0371
O2	1.2201		2.3098	2.3098	2.4554	3.1022	2.4554	3.1022
N3	1.3971	2.3098		2.3227	1.0164	1.0164	3.1909	2.4693
N4	1.3971	2.3098	2.3227		3.1909	2.4693	1.0164	1.0164
H5	2.0000	2.4554	1.0164	3.1909		1.6855	3.9753	3.4657
H6	2.0371	3.1022	1.0164	2.4693	1.6855		3.4657	2.4355
H7	2.0000	2.4554	3.1909	1.0164	3.9753	3.4657		1.6855
H8	2.0371	3.1022	2.4693	1.0164	3.4657	2.4355	1.6855

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2=FULL/cc-pVDZ

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	110.939	C1	N3	H6	114.218
C1	N4	H7	110.939	C1	N4	H8	114.218
O2	C1	N3	123.772	O2	C1	N4	123.772
N3	C1	N4	112.456	H5	N3	H6	112.021
H7	N4	H8	112.021

	hartrees
Energy at 0K	-224.664031
Energy at 298.15K	-224.670028
HF Energy	-224.006554
Nuclear repulsion energy	123.133705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3743	3557	34.43
2	A'	3615	3436	10.76
3	A'	1858	1766	349.17
4	A'	1640	1558	21.11
5	A'	1197	1138	4.44
6	A'	970	922	10.79
7	A'	786	747	62.23
8	A'	570	542	193.58
9	A'	511	486	69.47
10	A'	459	436	81.82
11	A"	3740	3554	27.35
12	A"	3608	3429	37.77
13	A"	1628	1548	183.75
14	A"	1437	1366	173.29
15	A"	1043	991	23.76
16	A"	579	551	53.94
17	A"	498	474	135.19
18	A"	231	219	14.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.146	0.000
O2	0.051	1.367	0.000
N3	0.051	-0.615	1.166
N4	0.051	-0.615	-1.166
H5	-0.208	-0.069	1.982
H6	-0.382	-1.532	1.141
H7	-0.208	-0.069	-1.982
H8	-0.382	-1.532	-1.141

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2213	1.3929	1.3929	2.0054	2.0667	2.0054	2.0667
O2	1.2213		2.2991	2.2991	2.4610	3.1448	2.4610	3.1448
N3	1.3929	2.2991		2.3320	1.0149	1.0141	3.2051	2.5198
N4	1.3929	2.2991	2.3320		3.2051	2.5198	1.0149	1.0141
H5	2.0054	2.4610	1.0149	3.2051		1.6959	3.9634	3.4524
H6	2.0667	3.1448	1.0141	2.5198	1.6959		3.4524	2.2817
H7	2.0054	2.4610	3.2051	1.0149	3.9634	3.4524		1.6959
H8	2.0667	3.1448	2.5198	1.0141	3.4524	2.2817	1.6959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.839	C1	N3	H6	117.458
C1	N4	H7	111.839	C1	N4	H8	117.458
O2	C1	N3	123.028	O2	C1	N4	123.028
N3	C1	N4	113.678	H5	N3	H6	113.402
H7	N4	H8	113.402

	hartrees
Energy at 0K	-224.661459
Energy at 298.15K
HF Energy	-224.006021
Nuclear repulsion energy	123.428726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3824	3634	67.04
2	A₁	3674	3492	9.97
3	A₁	1854	1762	423.23
4	A₁	1616	1535	4.36
5	A₁	1145	1088	0.03
6	A₁	990	940	10.39
7	A₁	481	457	1.99
8	A₂	370	352	0.00
9	A₂	500i	476i	0.00
10	B₁	777	738	4.85
11	B₁	576	547	10.29
12	B₁	419i	398i	460.69
13	B₂	3822	3632	42.37
14	B₂	3667	3485	81.43
15	B₂	1627	1546	320.91
16	B₂	1445	1374	164.57
17	B₂	991	942	10.27
18	B₂	564	536	13.60

Atom	y (Å)	z (Å)
C1	0.000	0.148
O2	0.000	1.372
N3	1.156	-0.603
N4	-1.156	-0.603
H5	2.029	-0.097
H6	1.170	-1.611
H7	-2.029	-0.097
H8	-1.170	-1.611

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2238	1.3784	1.3784	2.0441	2.1126	2.0441	2.1126
O2	1.2238		2.2882	2.2882	2.5052	3.2040	2.5052	3.2040
N3	1.3784	2.2882		2.3118	1.0092	1.0081	3.2251	2.5351
N4	1.3784	2.2882	2.3118		3.2251	2.5351	1.0092	1.0081
H5	2.0441	2.5052	1.0092	3.2251		1.7405	4.0586	3.5395
H6	2.1126	3.2040	1.0081	2.5351	1.7405		3.5395	2.3403
H7	2.0441	2.5052	3.2251	1.0092	4.0586	3.5395		1.7405
H8	2.1126	3.2040	2.5351	1.0081	3.5395	2.3403	1.7405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.917	C1	N3	H6	123.819
C1	N4	H7	116.917	C1	N4	H8	123.819
O2	C1	N3	123.010	O2	C1	N4	123.010
N3	C1	N4	113.979	H5	N3	H6	119.264
H7	N4	H8	119.264

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)