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	hartrees
Energy at 0K	-303.809938
Energy at 298.15K	-303.819781
HF Energy	-303.809938
Nuclear repulsion energy	247.063529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3546	3495	8.80
2	A	3096	3051	14.70
3	A	3044	3000	8.99
4	A	2960	2917	6.50
5	A	1718	1694	241.38
6	A	1501	1479	18.65
7	A	1466	1445	0.98
8	A	1447	1426	5.32
9	A	1422	1401	11.07
10	A	1170	1153	0.15
11	A	1146	1130	1.42
12	A	1120	1104	6.05
13	A	900	887	1.53
14	A	516	508	49.02
15	A	410	404	49.27
16	A	217	214	3.90
17	A	173	171	0.22
18	A	77	76	0.16
19	B	3540	3489	5.94
20	B	3096	3051	4.89
21	B	3044	3000	61.17
22	B	2958	2916	144.34
23	B	1522	1500	259.49
24	B	1482	1460	10.40
25	B	1455	1434	89.61
26	B	1425	1404	10.43
27	B	1226	1208	251.64
28	B	1130	1114	44.60
29	B	1118	1102	2.05
30	B	1010	996	1.89
31	B	737	726	9.51
32	B	714	704	24.14
33	B	479	472	113.58
34	B	316	312	41.44
35	B	115	113	9.56
36	B	91	90	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.103
O2	0.000	0.000	1.329
N3	0.000	1.164	-0.657
N4	0.000	-1.164	-0.657
C5	-0.235	2.441	0.006
C6	0.235	-2.441	0.006
H7	-0.367	1.084	-1.596
H8	0.367	-1.084	-1.596
H9	0.033	3.250	-0.680
H10	-0.033	-3.250	-0.680
H11	0.399	2.500	0.892
H12	-0.399	-2.500	0.892
H13	-1.280	2.568	0.327
H14	1.280	-2.568	0.327

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2264	1.3898	1.3898	2.4537	2.4537	2.0483	2.0483	3.3429	3.3429	2.6522	2.6522	2.8778	2.8778
O2	1.2264		2.3021	2.3021	2.7860	2.7860	3.1412	3.1412	3.8207	3.8207	2.5695	2.5695	3.0391	3.0391
N3	1.3898	2.3021		2.3273	1.4580	3.6722	1.0112	2.4632	2.0865	4.4136	2.0848	3.9981	2.1396	4.0657
N4	1.3898	2.3021	2.3273		3.6722	1.4580	2.4632	1.0112	4.4136	2.0865	3.9981	2.0848	4.0657	2.1396
C5	2.4537	2.7860	1.4580	3.6722		4.9037	2.1036	3.9180	1.0942	5.7351	1.0917	5.0223	1.0998	5.2424
C6	2.4537	2.7860	3.6722	1.4580	4.9037		3.9180	2.1036	5.7351	1.0942	5.0223	1.0917	5.2424	1.0998
H7	2.0483	3.1412	1.0112	2.4632	2.1036	3.9180		2.2883	2.3855	4.4421	2.9640	4.3634	2.5951	4.4434
H8	2.0483	3.1412	2.4632	1.0112	3.9180	2.1036	2.2883		4.4421	2.3855	4.3634	2.9640	4.4434	2.5951
H9	3.3429	3.8207	2.0865	4.4136	1.0942	5.7351	2.3855	4.4421		6.4999	1.7796	5.9768	1.7891	6.0344
H10	3.3429	3.8207	4.4136	2.0865	5.7351	1.0942	4.4421	2.3855	6.4999		5.9768	1.7796	6.0344	1.7891
H11	2.6522	2.5695	2.0848	3.9981	1.0917	5.0223	2.9640	4.3634	1.7796	5.9768		5.0640	1.7730	5.1750
H12	2.6522	2.5695	3.9981	2.0848	5.0223	1.0917	4.3634	2.9640	5.9768	1.7796	5.0640		5.1750	1.7730
H13	2.8778	3.0391	2.1396	4.0657	1.0998	5.2424	2.5951	4.4434	1.7891	6.0344	1.7730	5.1750		5.7381
H14	2.8778	3.0391	4.0657	2.1396	5.2424	1.0998	4.4434	2.5951	6.0344	1.7891	5.1750	1.7730	5.7381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.982	C1	N3	H7	116.213
C1	N4	C6	118.982	C1	N4	H8	116.213
O2	C1	N3	123.146	O2	C1	N4	123.146
N3	C1	N4	113.707	N3	C5	H9	108.847
N3	C5	H11	108.863	N3	C5	H13	112.795
N4	C6	H10	108.847	N4	C6	H12	108.863
N4	C6	H14	112.795	C5	N3	H7	115.660
C6	N4	H8	115.660	H9	C5	H11	109.008
H9	C5	H13	109.261	H10	C6	H12	109.008
H10	C6	H14	109.261	H11	C5	H13	108.002
H12	C6	H14	108.002

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

using model chemistry: B97D3/TZVP

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	0.243
2	O	-0.382
3	N	-0.270
4	N	-0.270
5	C	-0.245
6	C	-0.245
7	H	0.211
8	H	0.211
9	H	0.112
10	H	0.112
11	H	0.146
12	H	0.146
13	H	0.115
14	H	0.115

	x	y	z
x	6.391	-0.548	0.000
y	-0.548	10.799	0.000
z	0.000	0.000	8.282

<r²>	194.250
(<r²>)^1/2	13.937

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

using model chemistry: B97D3/TZVP

States and conformations

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