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	hartrees
Energy at 0K	-301.865643
Energy at 298.15K	-301.875915
HF Energy	-301.865643
Nuclear repulsion energy	247.698277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3483	25.23
2	A	3167	3040	0.00
3	A	3104	2979	0.00
4	A	3049	2926	1.32
5	A	1758	1687	137.96
6	A	1586	1523	38.67
7	A	1573	1510	0.00
8	A	1525	1464	7.41
9	A	1463	1404	59.08
10	A	1205	1156	0.23
11	A	1197	1149	12.64
12	A	1170	1123	0.00
13	A	936	898	6.46
14	A	515	495	1.33
15	A	327	314	0.00
16	A	244	234	0.94
17	A	190	182	0.00
18	A	146	140	0.00
19	B	3621	3476	7.22
20	B	3166	3039	0.01
21	B	3104	2979	87.25
22	B	3047	2924	139.11
23	B	1612	1547	201.33
24	B	1574	1511	21.20
25	B	1542	1480	267.98
26	B	1472	1413	0.01
27	B	1277	1226	255.12
28	B	1177	1130	1.27
29	B	1169	1122	87.39
30	B	1067	1024	1.32
31	B	788	756	49.61
32	B	718	689	8.99
33	B	549	527	310.31
34	B	380	364	41.54
35	B	173	166	2.56
36	B	126	121	12.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.082
O2	0.000	0.000	1.327
N3	0.000	1.157	-0.662
N4	0.000	-1.157	-0.662
C5	0.000	2.444	0.018
C6	-0.000	-2.444	0.018
H7	-0.002	1.129	-1.672
H8	0.002	-1.129	-1.672
H9	0.894	3.033	-0.224
H10	-0.894	-3.033	-0.224
H11	0.000	2.210	1.087
H12	-0.000	-2.210	1.087
H13	-0.894	3.033	-0.223
H14	0.894	-3.033	-0.223

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2448	1.3758	1.3758	2.4447	2.4447	2.0866	2.0866	3.1763	3.1763	2.4278	2.4278	3.1762	3.1762
O2	1.2448		2.3010	2.3010	2.7723	2.7723	3.2049	3.2049	3.5213	3.5213	2.2234	2.2234	3.5212	3.5212
N3	1.3758	2.3010		2.3145	1.4553	3.6648	1.0109	2.4999	2.1231	4.3065	2.0410	3.7944	2.1231	4.3064
N4	1.3758	2.3010	2.3145		3.6648	1.4553	2.4999	1.0109	4.3065	2.1231	3.7944	2.0410	4.3064	2.1231
C5	2.4447	2.7723	1.4553	3.6648		4.8878	2.1415	3.9530	1.0971	5.5542	1.0935	4.7753	1.0971	5.5541
C6	2.4447	2.7723	3.6648	1.4553	4.8878		3.9530	2.1415	5.5542	1.0971	4.7753	1.0935	5.5541	1.0971
H7	2.0866	3.2049	1.0109	2.4999	2.1415	3.9530		2.2587	2.5541	4.4962	2.9631	4.3318	2.5528	4.4969
H8	2.0866	3.2049	2.4999	1.0109	3.9530	2.1415	2.2587		4.4962	2.5541	4.3318	2.9631	4.4969	2.5528
H9	3.1763	3.5213	2.1231	4.3065	1.0971	5.5542	2.5541	4.4962		6.3230	1.7863	5.4776	1.7874	6.0651
H10	3.1763	3.5213	4.3065	2.1231	5.5542	1.0971	4.4962	2.5541	6.3230		5.4776	1.7863	6.0651	1.7874
H11	2.4278	2.2234	2.0410	3.7944	1.0935	4.7753	2.9631	4.3318	1.7863	5.4776		4.4208	1.7863	5.4775
H12	2.4278	2.2234	3.7944	2.0410	4.7753	1.0935	4.3318	2.9631	5.4776	1.7863	4.4208		5.4775	1.7863
H13	3.1762	3.5212	2.1231	4.3064	1.0971	5.5541	2.5528	4.4969	1.7874	6.0651	1.7863	5.4775		6.3229
H14	3.1762	3.5212	4.3064	2.1231	5.5541	1.0971	4.4969	2.5528	6.0651	1.7874	5.4775	1.7863	6.3229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.408	C1	N3	H7	121.152
C1	N4	C6	119.408	C1	N4	H8	121.152
O2	C1	N3	122.736	O2	C1	N4	122.736
N3	C1	N4	114.528	N3	C5	H9	111.804
N3	C5	H11	105.526	N3	C5	H13	111.802
N4	C6	H10	111.804	N4	C6	H12	105.526
N4	C6	H14	111.802	C5	N3	H7	119.440
C6	N4	H8	119.440	H9	C5	H11	109.257
H9	C5	H13	109.095	H10	C6	H12	109.257
H10	C6	H14	109.095	H11	C5	H13	109.260
H12	C6	H14	109.260

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

using model chemistry: PBE1PBE/3-21G*

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	0.954
2	O	-0.555
3	N	-0.764
4	N	-0.764
5	C	-0.450
6	C	-0.450
7	H	0.317
8	H	0.317
9	H	0.214
10	H	0.214
11	H	0.269
12	H	0.269
13	H	0.214
14	H	0.214

<r²>	192.635
(<r²>)^1/2	13.879

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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