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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	-221.242818
Energy at 298.15K	-221.248630
HF Energy	-221.021111
Nuclear repulsion energy	118.005037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3838	3346	1.25
2	A	3638	3172	0.99
3	A	1913	1668	34.02
4	A	1838	1602	13.09
5	A	1331	1161	0.37
6	A	1011	882	42.98
7	A	835	728	80.25
8	A	434	379	4.41
9	A	340	297	72.24
10	B	3835	3344	1.54
11	B	3642	3176	4.58
12	B	1854	1616	19.07
13	B	1450	1265	99.72
14	B	1212	1057	17.83
15	B	918	800	252.90
16	B	567	495	78.55
17	B	521	454	2.07
18	B	302	263	10.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.175
O2	0.000	0.000	1.428
N3	0.000	1.219	-0.673
N4	0.000	-1.219	-0.673
H5	0.401	1.994	-0.083
H6	0.706	1.061	-1.439
H7	-0.401	-1.994	-0.083
H8	-0.706	-1.061	-1.439

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2530	1.4850	1.4850	2.0500	2.0565	2.0500	2.0565
O2	1.2530		2.4293	2.4293	2.5334	3.1375	2.5334	3.1375
N3	1.4850	2.4293		2.4376	1.0538	1.0536	3.2910	2.5062
N4	1.4850	2.4293	2.4376		3.2910	2.5062	1.0538	1.0536
H5	2.0500	2.5334	1.0538	3.2910		1.6744	4.0674	3.5208
H6	2.0565	3.1375	1.0536	2.5062	1.6744		3.5208	2.5486
H7	2.0500	2.5334	3.2910	1.0538	4.0674	3.5208		1.6744
H8	2.0565	3.1375	2.5062	1.0536	3.5208	2.5486	1.6744

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2/STO-3G

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	106.456	C1	N3	H6	106.978
C1	N4	H7	106.456	C1	N4	H8	106.978
O2	C1	N3	124.842	O2	C1	N4	124.842
N3	C1	N4	110.317	H5	N3	H6	105.220
H7	N4	H8	105.220

	hartrees
Energy at 0K	-221.239212
Energy at 298.15K	-221.244902
HF Energy	-221.016670
Nuclear repulsion energy	117.890409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3345	3.75
2	A'	3639	3173	6.58
3	A'	1908	1664	32.45
4	A'	1848	1611	24.99
5	A'	1335	1164	2.81
6	A'	1037	904	89.32
7	A'	840	732	74.95
8	A'	586	511	26.54
9	A'	452	395	5.97
10	A'	342	298	68.21
11	A"	3833	3342	0.77
12	A"	3635	3169	1.11
13	A"	1846	1610	4.18
14	A"	1448	1263	89.29
15	A"	1182	1031	15.74
16	A"	831	725	267.44
17	A"	522	456	5.10
18	A"	200	174	4.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.167	0.000
O2	0.079	1.419	0.000
N3	0.079	-0.668	1.226
N4	0.079	-0.668	-1.226
H5	-0.263	-0.061	2.018
H6	-0.631	-1.442	1.145
H7	-0.263	-0.061	-2.018
H8	-0.631	-1.442	-1.145

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2544	1.4846	1.4846	2.0488	2.0758	2.0488	2.0758
O2	1.2544		2.4202	2.4202	2.5256	3.1621	2.5256	3.1621
N3	1.4846	2.4202		2.4524	1.0540	1.0536	3.3178	2.5933
N4	1.4846	2.4202	2.4524		3.3178	2.5933	1.0540	1.0536
H5	2.0488	2.5256	1.0540	3.3178		1.6746	4.0354	3.4705
H6	2.0758	3.1621	1.0536	2.5933	1.6746		3.4705	2.2897
H7	2.0488	2.5256	3.3178	1.0540	4.0354	3.4705		1.6746
H8	2.0758	3.1621	2.5933	1.0536	3.4705	2.2897	1.6746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	106.381	C1	N3	H6	108.542
C1	N4	H7	106.381	C1	N4	H8	108.542
O2	C1	N3	123.950	O2	C1	N4	123.950
N3	C1	N4	111.375	H5	N3	H6	105.222
H7	N4	H8	105.222

	hartrees
Energy at 0K	-221.220980
Energy at 298.15K
HF Energy	-221.012467
Nuclear repulsion energy	119.574632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4064	3543	5.95
2	A₁	3841	3349	14.05
3	A₁	1952	1702	120.63
4	A₁	1774	1547	0.44
5	A₁	1179	1028	3.47
6	A₁	979	854	8.71
7	A₁	460	402	1.24
8	A₂	358	312	0.00
9	A₂	733i	639i	0.00
10	B₁	669	583	5.00
11	B₁	485	423	5.73
12	B₁	688i	600i	597.89
13	B₂	4061	3541	4.89
14	B₂	3835	3344	40.89
15	B₂	1767	1540	63.96
16	B₂	1447	1262	275.16
17	B₂	1033	901	6.49
18	B₂	523	456	5.98

Atom	y (Å)	z (Å)
C1	0.000	0.176
O2	0.000	1.430
N3	1.184	-0.631
N4	-1.184	-0.631
H5	2.106	-0.172
H6	1.163	-1.660
H7	-2.106	-0.172
H8	-1.163	-1.660

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2538	1.4332	1.4332	2.1343	2.1737	2.1343	2.1737
O2	1.2538		2.3771	2.3771	2.6457	3.3019	2.6457	3.3019
N3	1.4332	2.3771		2.3684	1.0298	1.0296	3.3219	2.5626
N4	1.4332	2.3771	2.3684		3.3219	2.5626	1.0298	1.0296
H5	2.1343	2.6457	1.0298	3.3219		1.7625	4.2116	3.5915
H6	2.1737	3.3019	1.0296	2.5626	1.7625		3.5915	2.3252
H7	2.1343	2.6457	3.3219	1.0298	4.2116	3.5915		1.7625
H8	2.1737	3.3019	2.5626	1.0296	3.5915	2.3252	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.218	C1	N3	H6	123.078
C1	N4	H7	119.218	C1	N4	H8	123.078
O2	C1	N3	124.281	O2	C1	N4	124.281
N3	C1	N4	111.437	H5	N3	H6	117.704
H7	N4	H8	117.704

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)