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	hartrees
Energy at 0K	-303.826251
Energy at 298.15K	-303.836134
HF Energy	-303.826251
Nuclear repulsion energy	249.347548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3515	21.11
2	A	3179	3052	4.28
3	A	3115	2990	6.79
4	A	3037	2916	0.84
5	A	1815	1743	271.18
6	A	1538	1477	27.96
7	A	1499	1439	0.02
8	A	1489	1430	2.18
9	A	1432	1375	16.68
10	A	1214	1165	1.29
11	A	1186	1138	3.11
12	A	1147	1101	5.94
13	A	935	898	4.05
14	A	524	503	31.12
15	A	403	387	55.61
16	A	226	217	2.59
17	A	179	172	0.00
18	A	53	51	0.49
19	B	3656	3510	9.81
20	B	3179	3052	1.33
21	B	3115	2991	70.03
22	B	3036	2915	144.82
23	B	1592	1529	398.76
24	B	1510	1450	17.92
25	B	1492	1433	77.69
26	B	1438	1381	5.80
27	B	1264	1214	234.79
28	B	1156	1110	10.77
29	B	1141	1096	20.25
30	B	1073	1030	0.85
31	B	775	744	13.37
32	B	726	697	19.70
33	B	501	481	132.69
34	B	336	322	51.25
35	B	123	118	10.81
36	B	61	59	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.103
O2	0.000	0.000	1.317
N3	0.000	1.152	-0.650
N4	0.000	-1.152	-0.650
C5	-0.202	2.423	0.003
C6	0.202	-2.423	0.003
H7	-0.332	1.071	-1.596
H8	0.332	-1.071	-1.596
H9	0.314	3.210	-0.546
H10	-0.314	-3.210	-0.546
H11	0.216	2.352	1.003
H12	-0.216	-2.352	1.003
H13	-1.260	2.688	0.097
H14	1.260	-2.688	0.097

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2144	1.3757	1.3757	2.4337	2.4337	2.0350	2.0350	3.2903	3.2903	2.5273	2.5273	2.9689	2.9689
O2	1.2144		2.2794	2.2794	2.7640	2.7640	3.1211	3.1211	3.7249	3.7249	2.3824	2.3824	3.2098	3.2098
N3	1.3757	2.2794		2.3030	1.4438	3.6395	1.0053	2.4378	2.0854	4.3745	2.0541	3.8796	2.1230	4.1098
N4	1.3757	2.2794	2.3030		3.6395	1.4438	2.4378	1.0053	4.3745	2.0854	3.8796	2.0541	4.1098	2.1230
C5	2.4337	2.7640	1.4438	3.6395		4.8632	2.0980	3.8793	1.0896	5.6614	1.0863	4.8784	1.0942	5.3174
C6	2.4337	2.7640	3.6395	1.4438	4.8632		3.8793	2.0980	5.6614	1.0896	4.8784	1.0863	5.3174	1.0942
H7	2.0350	3.1211	1.0053	2.4378	2.0980	3.8793		2.2419	2.4694	4.4083	2.9484	4.2987	2.5188	4.4193
H8	2.0350	3.1211	2.4378	1.0053	3.8793	2.0980	2.2419		4.4083	2.4694	4.2987	2.9484	4.4193	2.5188
H9	3.2903	3.7249	2.0854	4.3745	1.0896	5.6614	2.4694	4.4083		6.4516	1.7732	5.7979	1.7782	6.0087
H10	3.2903	3.7249	4.3745	2.0854	5.6614	1.0896	4.4083	2.4694	6.4516		5.7979	1.7732	6.0087	1.7782
H11	2.5273	2.3824	2.0541	3.8796	1.0863	4.8784	2.9484	4.2987	1.7732	5.7979		4.7232	1.7641	5.2260
H12	2.5273	2.3824	3.8796	2.0541	4.8784	1.0863	4.2987	2.9484	5.7979	1.7732	4.7232		5.2260	1.7641
H13	2.9689	3.2098	2.1230	4.1098	1.0942	5.3174	2.5188	4.4193	1.7782	6.0087	1.7641	5.2260		5.9379
H14	2.9689	3.2098	4.1098	2.1230	5.3174	1.0942	4.4193	2.5188	6.0087	1.7782	5.2260	1.7641	5.9379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.323	C1	N3	H7	116.585
C1	N4	C6	119.323	C1	N4	H8	116.585
O2	C1	N3	123.174	O2	C1	N4	123.174
N3	C1	N4	113.651	N3	C5	H9	110.021
N3	C5	H11	107.716	N3	C5	H13	112.825
N4	C6	H10	110.021	N4	C6	H12	107.716
N4	C6	H14	112.825	C5	N3	H7	116.740
C6	N4	H8	116.740	H9	C5	H11	109.158
H9	C5	H13	109.032	H10	C6	H12	109.158
H10	C6	H14	109.032	H11	C5	H13	108.006
H12	C6	H14	108.006

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

using model chemistry: B1B95/6-311G**

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	0.552
2	O	-0.422
3	N	-0.465
4	N	-0.465
5	C	-0.218
6	C	-0.218
7	H	0.216
8	H	0.216
9	H	0.121
10	H	0.121
11	H	0.158
12	H	0.158
13	H	0.123
14	H	0.123

	x	y	z
x	5.491	-0.417	0.000
y	-0.417	9.881	0.000
z	0.000	0.000	7.322

<r²>	190.945
(<r²>)^1/2	13.818

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

using model chemistry: B1B95/6-311G**

States and conformations

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