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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	2	no	CS	¹A^'
1	3	yes	C2V	¹A₁

	hartrees
Energy at 0K	-224.946803
Energy at 298.15K	-224.941473
HF Energy	-223.984297
Nuclear repulsion energy	125.145546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3938	3938	51.16
2	A	3828	3828	5.28
3	A	1997	1997	562.60
4	A	1812	1812	0.62
5	A	1302	1302	5.57
6	A	1032	1032	9.16
7	A	638	638	83.73
8	A	514	514	4.63
9	A	415	415	103.84
10	B	3938	3938	31.76
11	B	3824	3824	65.22
12	B	1819	1819	223.84
13	B	1546	1546	250.78
14	B	1161	1161	25.62
15	B	888	888	177.78
16	B	630	630	102.19
17	B	598	598	248.41
18	B	480	480	123.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
O2	0.000	0.000	1.340
N3	-0.109	1.146	-0.604
N4	0.109	-1.146	-0.604
H5	0.000	1.981	-0.074
H6	0.325	1.161	-1.499
H7	0.000	-1.981	-0.074
H8	-0.325	-1.161	-1.499

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1933	1.3745	1.3745	1.9930	2.0402	1.9930	2.0402
O2	1.1933		2.2594	2.2594	2.4337	3.0845	2.4337	3.0845
N3	1.3745	2.2594		2.3026	0.9946	0.9945	3.1733	2.4843
N4	1.3745	2.2594	2.3026		3.1733	2.4843	0.9946	0.9945
H5	1.9930	2.4337	0.9946	3.1733		1.6755	3.9615	3.4652
H6	2.0402	3.0845	0.9945	2.4843	1.6755		3.4652	2.4115
H7	1.9930	2.4337	3.1733	0.9946	3.9615	3.4652		1.6755
H8	2.0402	3.0845	2.4843	0.9945	3.4652	2.4115	1.6755

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CBS-Q

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	113.575	C1	N3	H6	118.014
C1	N4	H7	113.575	C1	N4	H8	118.014
O2	C1	N3	123.111	O2	C1	N4	123.111
N3	C1	N4	113.778	H5	N3	H6	114.777
H7	N4	H8	114.777

	hartrees
Energy at 0K	-224.948362
Energy at 298.15K	-224.943054
HF Energy	-223.982360
Nuclear repulsion energy	125.248050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3980	3980	64.45
2	A'	3861	3861	13.59
3	A'	1975	1975	612.92
4	A'	1815	1815	7.52
5	A'	1284	1284	4.40
6	A'	1045	1045	12.15
7	A'	870	870	75.80
8	A'	594	594	26.96
9	A'	520	520	9.44
10	A'	312	312	599.14
11	A"	3977	3977	37.38
12	A"	3853	3853	72.95
13	A"	1806	1806	259.18
14	A"	1550	1550	270.38
15	A"	1114	1114	16.03
16	A"	622	622	24.57
17	A"	450	450	29.46
18	A"	216i	216i	44.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.145	0.000
O2	0.033	1.340	0.000
N3	0.033	-0.596	1.149
N4	0.033	-0.596	-1.149
H5	-0.138	-0.079	1.979
H6	-0.251	-1.547	1.155
H7	-0.138	-0.079	-1.979
H8	-0.251	-1.547	-1.155

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1956	1.3672	1.3672	1.9972	2.0645	1.9972	2.0645
O2	1.1956		2.2513	2.2513	2.4417	3.1225	2.4417	3.1225
N3	1.3672	2.2513		2.2976	0.9928	0.9926	3.1750	2.5083
N4	1.3672	2.2513	2.2976		3.1750	2.5083	0.9928	0.9926
H5	1.9972	2.4417	0.9928	3.1750		1.6871	3.9584	3.4624
H6	2.0645	3.1225	0.9926	2.5083	1.6871		3.4624	2.3095
H7	1.9972	2.4417	3.1750	0.9928	3.9584	3.4624		1.6871
H8	2.0645	3.1225	2.5083	0.9926	3.4624	2.3095	1.6871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.681	C1	N3	H6	121.242
C1	N4	H7	114.681	C1	N4	H8	121.242
O2	C1	N3	122.771	O2	C1	N4	122.771
N3	C1	N4	114.336	H5	N3	H6	116.357
H7	N4	H8	116.357

	hartrees
Energy at 0K	-224.948961
Energy at 298.15K	-224.944091
HF Energy	-223.982165
Nuclear repulsion energy	125.318775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3999	3999	77.43
2	A₁	3874	3874	9.88
3	A₁	1965	1965	640.86
4	A₁	1806	1806	0.17
5	A₁	1267	1267	1.90
6	A₁	1051	1051	10.91
7	A₁	520	520	2.86
8	A₂	444	444	0.00
9	A₂	411i	411i	0.00
10	B₁	872	872	55.13
11	B₁	613	613	11.73
12	B₁	223i	223i	699.52
13	B₂	3997	3997	41.00
14	B₂	3866	3866	91.14
15	B₂	1801	1801	297.09
16	B₂	1552	1552	284.40
17	B₂	1099	1099	11.74
18	B₂	617	617	19.22

Atom	y (Å)	z (Å)
C1	0.000	0.144
O2	0.000	1.343
N3	1.145	-0.590
N4	-1.145	-0.590
H5	1.998	-0.090
H6	1.168	-1.580
H7	-1.998	-0.090
H8	-1.168	-1.580

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1989	1.3597	1.3597	2.0116	2.0824	2.0116	2.0824
O2	1.1989		2.2462	2.2462	2.4585	3.1476	2.4585	3.1476
N3	1.3597	2.2462		2.2895	0.9890	0.9904	3.1823	2.5160
N4	1.3597	2.2462	2.2895		3.1823	2.5160	0.9890	0.9904
H5	2.0116	2.4585	0.9890	3.1823		1.7056	3.9960	3.4994
H6	2.0824	3.1476	0.9904	2.5160	1.7056		3.4994	2.3366
H7	2.0116	2.4585	3.1823	0.9890	3.9960	3.4994		1.7056
H8	2.0824	3.1476	2.5160	0.9904	3.4994	2.3366	1.7056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.968	C1	N3	H6	124.019
C1	N4	H7	116.968	C1	N4	H8	124.019
O2	C1	N3	122.657	O2	C1	N4	122.657
N3	C1	N4	114.686	H5	N3	H6	119.013
H7	N4	H8	119.013

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)