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	hartrees
Energy at 0K	-303.878941
Energy at 298.15K	-303.888928
HF Energy	-303.878941
Nuclear repulsion energy	247.507223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3589	3439	9.04
2	A	3175	3042	8.58
3	A	3109	2979	9.68
4	A	3030	2903	3.74
5	A	1801	1725	221.80
6	A	1553	1488	19.20
7	A	1523	1459	0.16
8	A	1501	1438	6.22
9	A	1467	1405	8.61
10	A	1205	1154	0.04
11	A	1188	1138	1.83
12	A	1154	1106	6.84
13	A	930	891	1.19
14	A	539	517	65.13
15	A	434	416	44.93
16	A	228	219	2.84
17	A	186	178	0.04
18	A	83	79	0.26
19	B	3585	3434	7.42
20	B	3175	3042	3.46
21	B	3109	2979	64.59
22	B	3029	2902	134.29
23	B	1584	1517	284.29
24	B	1534	1469	15.32
25	B	1515	1451	110.33
26	B	1470	1408	9.82
27	B	1268	1215	253.38
28	B	1166	1117	24.99
29	B	1151	1103	16.27
30	B	1053	1008	1.35
31	B	758	726	23.86
32	B	734	704	28.23
33	B	507	486	124.26
34	B	329	315	45.07
35	B	122	117	8.91
36	B	87	84	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.101
O2	0.000	0.000	1.326
N3	0.000	1.161	-0.659
N4	0.000	-1.161	-0.659
C5	-0.233	2.435	0.006
C6	0.233	-2.435	0.006
H7	-0.383	1.078	-1.592
H8	0.383	-1.078	-1.592
H9	0.132	3.246	-0.630
H10	-0.132	-3.246	-0.630
H11	0.323	2.437	0.945
H12	-0.323	-2.437	0.945
H13	-1.293	2.611	0.239
H14	1.293	-2.611	0.239

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2250	1.3880	1.3880	2.4477	2.4477	2.0437	2.0437	3.3304	3.3304	2.5993	2.5993	2.9166	2.9166
O2	1.2250		2.2998	2.2998	2.7792	2.7792	3.1345	3.1345	3.7926	3.7926	2.4881	2.4881	3.1096	3.1096
N3	1.3880	2.2998		2.3230	1.4553	3.6646	1.0123	2.4565	2.0892	4.4099	2.0743	3.9530	2.1397	4.0874
N4	1.3880	2.2998	2.3230		3.6646	1.4553	2.4565	1.0123	4.4099	2.0892	3.9530	2.0743	4.0874	2.1397
C5	2.4477	2.7792	1.4553	3.6646		4.8917	2.1017	3.9084	1.0941	5.7175	1.0905	4.9624	1.0994	5.2763
C6	2.4477	2.7792	3.6646	1.4553	4.8917		3.9084	2.1017	5.7175	1.0941	4.9624	1.0905	5.2763	1.0994
H7	2.0437	3.1345	1.0123	2.4565	2.1017	3.9084		2.2885	2.4270	4.4374	2.9631	4.3356	2.5553	4.4464
H8	2.0437	3.1345	2.4565	1.0123	3.9084	2.1017	2.2885		4.4374	2.4270	4.3356	2.9631	4.4464	2.5553
H9	3.3304	3.7926	2.0892	4.4099	1.0941	5.7175	2.4270	4.4374		6.4980	1.7808	5.9153	1.7860	6.0340
H10	3.3304	3.7926	4.4099	2.0892	5.7175	1.0941	4.4374	2.4270	6.4980		5.9153	1.7808	6.0340	1.7860
H11	2.5993	2.4881	2.0743	3.9530	1.0905	4.9624	2.9631	4.3356	1.7808	5.9153		4.9173	1.7717	5.1886
H12	2.5993	2.4881	3.9530	2.0743	4.9624	1.0905	4.3356	2.9631	5.9153	1.7808	4.9173		5.1886	1.7717
H13	2.9166	3.1096	2.1397	4.0874	1.0994	5.2763	2.5553	4.4464	1.7860	6.0340	1.7717	5.1886		5.8267
H14	2.9166	3.1096	4.0874	2.1397	5.2763	1.0994	4.4464	2.5553	6.0340	1.7860	5.1886	1.7717	5.8267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.811	C1	N3	H7	115.850
C1	N4	C6	118.811	C1	N4	H8	115.850
O2	C1	N3	123.196	O2	C1	N4	123.196
N3	C1	N4	113.607	N3	C5	H9	109.251
N3	C5	H11	108.280	N3	C5	H13	113.025
N4	C6	H10	109.251	N4	C6	H12	108.280
N4	C6	H14	113.025	C5	N3	H7	115.639
C6	N4	H8	115.639	H9	C5	H11	109.207
H9	C5	H13	109.016	H10	C6	H12	109.207
H10	C6	H14	109.016	H11	C5	H13	107.996
H12	C6	H14	107.996

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

using model chemistry: B3LYPultrafine/6-31G*

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	0.750
2	O	-0.535
3	N	-0.614
4	N	-0.614
5	C	-0.300
6	C	-0.300
7	H	0.313
8	H	0.313
9	H	0.147
10	H	0.147
11	H	0.195
12	H	0.195
13	H	0.151
14	H	0.151

	x	y	z
x	4.967	-0.456	0.000
y	-0.456	9.400	0.000
z	0.000	0.000	7.083

<r²>	193.105
(<r²>)^1/2	13.896

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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