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	hartrees
Energy at 0K	-303.906652
Energy at 298.15K	-303.916514
HF Energy	-303.906652
Nuclear repulsion energy	247.984165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3621	3495	14.34
2	A	3157	3047	4.04
3	A	3083	2975	5.86
4	A	3011	2906	0.87
5	A	1788	1726	220.53
6	A	1531	1478	22.60
7	A	1498	1446	0.03
8	A	1482	1430	4.14
9	A	1439	1389	13.31
10	A	1193	1151	0.01
11	A	1184	1142	2.88
12	A	1150	1110	5.24
13	A	923	890	2.41
14	A	515	497	23.82
15	A	395	381	45.78
16	A	231	223	2.49
17	A	173	167	0.04
18	A	67	65	0.34
19	B	3616	3489	7.55
20	B	3157	3047	0.72
21	B	3083	2976	65.76
22	B	3010	2904	140.05
23	B	1568	1513	277.11
24	B	1505	1452	14.44
25	B	1490	1438	116.12
26	B	1443	1392	6.63
27	B	1252	1209	265.04
28	B	1158	1118	21.06
29	B	1142	1102	15.75
30	B	1047	1011	0.80
31	B	766	739	9.01
32	B	721	696	20.13
33	B	490	473	115.06
34	B	335	323	48.03
35	B	116	112	10.38
36	B	71	68	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.108
O2	0.000	0.000	1.327
N3	0.000	1.158	-0.649
N4	0.000	-1.158	-0.649
C5	-0.226	2.438	-0.002
C6	0.226	-2.438	-0.002
H7	-0.313	1.077	-1.604
H8	0.313	-1.077	-1.604
H9	0.287	3.230	-0.555
H10	-0.287	-3.230	-0.555
H11	0.184	2.378	1.006
H12	-0.184	-2.378	1.006
H13	-1.291	2.695	0.077
H14	1.291	-2.695	0.077

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2192	1.3833	1.3833	2.4507	2.4507	2.0465	2.0465	3.3103	3.3103	2.5487	2.5487	2.9886	2.9886
O2	1.2192		2.2903	2.2903	2.7859	2.7859	3.1382	3.1382	3.7499	3.7499	2.4068	2.4068	3.2392	3.2392
N3	1.3833	2.2903		2.3156	1.4517	3.6603	1.0080	2.4503	2.0945	4.3986	2.0645	3.9084	2.1348	4.1280
N4	1.3833	2.2903	2.3156		3.6603	1.4517	2.4503	1.0080	4.3986	2.0945	3.9084	2.0645	4.1280	2.1348
C5	2.4507	2.7859	1.4517	3.6603		4.8965	2.1034	3.8998	1.0939	5.6955	1.0900	4.9205	1.0986	5.3530
C6	2.4507	2.7859	3.6603	1.4517	4.8965		3.8998	2.1034	5.6955	1.0939	4.9205	1.0900	5.3530	1.0986
H7	2.0465	3.1382	1.0080	2.4503	2.1034	3.8998		2.2429	2.4691	4.4332	2.9582	4.3319	2.5302	4.4304
H8	2.0465	3.1382	2.4503	1.0080	3.8998	2.1034	2.2429		4.4332	2.4691	4.3319	2.9582	4.4304	2.5302
H9	3.3103	3.7499	2.0945	4.3986	1.0939	5.6955	2.4691	4.4332		6.4863	1.7818	5.8408	1.7819	6.0434
H10	3.3103	3.7499	4.3986	2.0945	5.6955	1.0939	4.4332	2.4691	6.4863		5.8408	1.7818	6.0434	1.7819
H11	2.5487	2.4068	2.0645	3.9084	1.0900	4.9205	2.9582	4.3319	1.7818	5.8408		4.7705	1.7714	5.2750
H12	2.5487	2.4068	3.9084	2.0645	4.9205	1.0900	4.3319	2.9582	5.8408	1.7818	4.7705		5.2750	1.7714
H13	2.9886	3.2392	2.1348	4.1280	1.0986	5.3530	2.5302	4.4304	1.7819	6.0434	1.7714	5.2750		5.9768
H14	2.9886	3.2392	4.1280	2.1348	5.3530	1.0986	4.4304	2.5302	6.0434	1.7819	5.2750	1.7714	5.9768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.620	C1	N3	H7	116.824
C1	N4	C6	119.620	C1	N4	H8	116.824
O2	C1	N3	123.177	O2	C1	N4	123.177
N3	C1	N4	113.646	N3	C5	H9	109.933
N3	C5	H11	107.778	N3	C5	H13	112.933
N4	C6	H10	109.933	N4	C6	H12	107.778
N4	C6	H14	112.933	C5	N3	H7	116.387
C6	N4	H8	116.387	H9	C5	H11	109.344
H9	C5	H13	108.723	H10	C6	H12	109.344
H10	C6	H14	108.723	H11	C5	H13	108.063
H12	C6	H14	108.063

All results from a given calculation for NH(CH₃)CONH(CH₃) (Urea, N,N'-dimethyl-)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.487
2	O	-0.404
3	N	-0.355
4	N	-0.355
5	C	-0.320
6	C	-0.320
7	H	0.233
8	H	0.233
9	H	0.117
10	H	0.117
11	H	0.166
12	H	0.166
13	H	0.118
14	H	0.118

	x	y	z
x	5.421	-0.461	0.000
y	-0.461	10.136	0.000
z	0.000	0.000	7.273

<r²>	193.004
(<r²>)^1/2	13.893

All results from a given calculation for NH(CH3)CONH(CH3) (Urea, N,N'-dimethyl-)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for NH(CH₃)CONH(CH₃) (Urea, N,N'-dimethyl-)