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	hartrees
Energy at 0K	-303.775297
Energy at 298.15K	-303.785083
HF Energy	-303.775297
Nuclear repulsion energy	245.028338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3454	3460	2.68
2	A	3071	3076	5.04
3	A	2996	3001	6.55
4	A	2914	2918	1.55
5	A	1707	1709	196.04
6	A	1465	1467	19.15
7	A	1429	1431	0.01
8	A	1412	1414	2.76
9	A	1374	1376	11.59
10	A	1144	1146	0.00
11	A	1133	1135	2.55
12	A	1094	1096	6.79
13	A	885	887	1.03
14	A	516	517	50.13
15	A	418	419	35.81
16	A	223	223	1.88
17	A	175	175	0.07
18	A	71	71	0.59
19	B	3449	3455	4.59
20	B	3071	3076	0.66
21	B	2996	3001	78.14
22	B	2912	2916	173.46
23	B	1502	1504	211.17
24	B	1437	1439	6.49
25	B	1418	1420	111.26
26	B	1379	1381	4.69
27	B	1199	1201	288.32
28	B	1109	1110	13.06
29	B	1093	1095	26.37
30	B	1007	1009	0.80
31	B	716	717	3.49
32	B	701	702	25.11
33	B	487	488	94.14
34	B	323	323	45.92
35	B	117	117	7.27
36	B	74	74	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.111
O2	0.000	0.000	1.348
N3	0.000	1.172	-0.661
N4	0.000	-1.172	-0.661
C5	-0.269	2.455	-0.004
C6	0.269	-2.455	-0.004
H7	-0.380	1.075	-1.607
H8	0.380	-1.075	-1.607
H9	0.216	3.276	-0.569
H10	-0.216	-3.276	-0.569
H11	0.156	2.408	1.014
H12	-0.156	-2.408	1.014
H13	-1.357	2.680	0.090
H14	1.357	-2.680	0.090

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2372	1.4037	1.4037	2.4725	2.4725	2.0619	2.0619	3.3531	3.3531	2.5766	2.5766	3.0043	3.0043
O2	1.2372		2.3262	2.3262	2.8160	2.8160	3.1675	3.1675	3.8022	3.8022	2.4362	2.4362	3.2572	3.2572
N3	1.4037	2.3262		2.3446	1.4661	3.6962	1.0239	2.4678	2.1171	4.4549	2.0874	3.9559	2.1631	4.1529
N4	1.4037	2.3262	2.3446		3.6962	1.4661	2.4678	1.0239	4.4549	2.1171	3.9559	2.0874	4.1529	2.1631
C5	2.4725	2.8160	1.4661	3.6962		4.9396	2.1177	3.9309	1.1084	5.7594	1.1045	4.9700	1.1146	5.3875
C6	2.4725	2.8160	3.6962	1.4661	4.9396		3.9309	2.1177	5.7594	1.1084	4.9700	1.1045	5.3875	1.1146
H7	2.0619	3.1675	1.0239	2.4678	2.1177	3.9309		2.2805	2.5055	4.4767	2.9888	4.3650	2.5318	4.4719
H8	2.0619	3.1675	2.4678	1.0239	3.9309	2.1177	2.2805		4.4767	2.5055	4.3650	2.9888	4.4719	2.5318
H9	3.3531	3.8022	2.1171	4.4549	1.1084	5.7594	2.5055	4.4767		6.5670	1.8064	5.9124	1.8063	6.1006
H10	3.3531	3.8022	4.4549	2.1171	5.7594	1.1084	4.4767	2.5055	6.5670		5.9124	1.8064	6.1006	1.8063
H11	2.5766	2.4362	2.0874	3.9559	1.1045	4.9700	2.9888	4.3650	1.8064	5.9124		4.8263	1.7934	5.3094
H12	2.5766	2.4362	3.9559	2.0874	4.9700	1.1045	4.3650	2.9888	5.9124	1.8064	4.8263		5.3094	1.7934
H13	3.0043	3.2572	2.1631	4.1529	1.1146	5.3875	2.5318	4.4719	1.8063	6.1006	1.7934	5.3094		6.0084
H14	3.0043	3.2572	4.1529	2.1631	5.3875	1.1146	4.4719	2.5318	6.1006	1.8063	5.3094	1.7934	6.0084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.973	C1	N3	H7	115.401
C1	N4	C6	118.973	C1	N4	H8	115.401
O2	C1	N3	123.369	O2	C1	N4	123.369
N3	C1	N4	113.263	N3	C5	H9	109.864
N3	C5	H11	107.762	N3	C5	H13	113.196
N4	C6	H10	109.864	N4	C6	H12	107.762
N4	C6	H14	113.196	C5	N3	H7	115.381
C6	N4	H8	115.381	H9	C5	H11	109.430
H9	C5	H13	108.687	H10	C6	H12	109.430
H10	C6	H14	108.687	H11	C5	H13	107.831
H12	C6	H14	107.831

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

using model chemistry: BLYP/cc-pVDZ

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	0.170
2	O	-0.269
3	N	-0.146
4	N	-0.146
5	C	0.073
6	C	0.073
7	H	0.065
8	H	0.065
9	H	0.006
10	H	0.006
11	H	0.040
12	H	0.040
13	H	0.012
14	H	0.012

	x	y	z
x	5.451	-0.625	0.000
y	-0.625	10.823	0.000
z	0.000	0.000	7.578

<r²>	196.920
(<r²>)^1/2	14.033

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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