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	hartrees
Energy at 0K	-301.844211
Energy at 298.15K	-301.854244
HF Energy	-301.844211
Nuclear repulsion energy	245.528487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3489	3327	8.25
2	A	3068	2925	0.36
3	A	3004	2865	0.00
4	A	2955	2818	0.72
5	A	1682	1604	101.59
6	A	1540	1469	32.93
7	A	1526	1455	0.00
8	A	1465	1397	6.70
9	A	1409	1344	60.24
10	A	1158	1104	0.57
11	A	1149	1095	11.28
12	A	1128	1076	0.00
13	A	898	856	4.53
14	A	497	474	1.33
15	A	276	263	0.00
16	A	236	225	0.62
17	A	175	167	0.00
18	A	148	141	0.00
19	B	3481	3319	5.15
20	B	3066	2924	0.22
21	B	3005	2865	97.07
22	B	2953	2816	173.66
23	B	1556	1483	83.57
24	B	1527	1456	17.33
25	B	1485	1416	292.66
26	B	1419	1353	0.05
27	B	1218	1162	269.63
28	B	1137	1084	0.53
29	B	1126	1074	95.88
30	B	1028	980	1.82
31	B	738	704	19.63
32	B	686	654	13.25
33	B	499	476	290.44
34	B	368	351	40.40
35	B	185	176	0.93
36	B	118	113	14.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.084
O2	0.000	0.000	1.342
N3	0.000	1.169	-0.670
N4	0.000	-1.169	-0.670
C5	0.001	2.462	0.018
C6	-0.001	-2.462	0.018
H7	0.001	1.142	-1.691
H8	-0.001	-1.142	-1.691
H9	0.902	3.058	-0.220
H10	-0.902	-3.058	-0.220
H11	0.001	2.211	1.092
H12	-0.001	-2.211	1.092
H13	-0.900	3.058	-0.220
H14	0.900	-3.058	-0.220

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2589	1.3907	1.3907	2.4626	2.4626	2.1102	2.1102	3.2021	3.2021	2.4305	2.4305	3.2024	3.2024
O2	1.2589		2.3274	2.3274	2.7953	2.7953	3.2413	3.2413	3.5499	3.5499	2.2256	2.2256	3.5501	3.5501
N3	1.3907	2.3274		2.3373	1.4650	3.6951	1.0212	2.5258	2.1411	4.3447	2.0478	3.8119	2.1410	4.3452
N4	1.3907	2.3274	2.3373		3.6951	1.4650	2.5258	1.0212	4.3447	2.1411	3.8119	2.0478	4.3452	2.1410
C5	2.4626	2.7953	1.4650	3.6951		4.9235	2.1598	3.9883	1.1061	5.5976	1.1026	4.7950	1.1061	5.5979
C6	2.4626	2.7953	3.6951	1.4650	4.9235		3.9883	2.1598	5.5976	1.1061	4.7950	1.1026	5.5979	1.1061
H7	2.1102	3.2413	1.0212	2.5258	2.1598	3.9883		2.2832	2.5783	4.5402	2.9818	4.3577	2.5790	4.5402
H8	2.1102	3.2413	2.5258	1.0212	3.9883	2.1598	2.2832		4.5402	2.5783	4.3577	2.9818	4.5402	2.5790
H9	3.2021	3.5499	2.1411	4.3447	1.1061	5.5976	2.5783	4.5402		6.3755	1.8024	5.5042	1.8016	6.1159
H10	3.2021	3.5499	4.3447	2.1411	5.5976	1.1061	4.5402	2.5783	6.3755		5.5042	1.8024	6.1159	1.8016
H11	2.4305	2.2256	2.0478	3.8119	1.1026	4.7950	2.9818	4.3577	1.8024	5.5042		4.4228	1.8023	5.5045
H12	2.4305	2.2256	3.8119	2.0478	4.7950	1.1026	4.3577	2.9818	5.5042	1.8024	4.4228		5.5045	1.8023
H13	3.2024	3.5501	2.1410	4.3452	1.1061	5.5979	2.5790	4.5402	1.8016	6.1159	1.8023	5.5045		6.3760
H14	3.2024	3.5501	4.3452	2.1410	5.5979	1.1061	4.5402	2.5790	6.1159	1.8016	5.5045	1.8023	6.3760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.142	C1	N3	H7	121.309
C1	N4	C6	119.142	C1	N4	H8	121.309
O2	C1	N3	122.825	O2	C1	N4	122.825
N3	C1	N4	114.350	N3	C5	H9	112.010
N3	C5	H11	104.911	N3	C5	H13	112.007
N4	C6	H10	112.010	N4	C6	H12	104.911
N4	C6	H14	112.007	C5	N3	H7	119.549
C6	N4	H8	119.549	H9	C5	H11	109.376
H9	C5	H13	109.056	H10	C6	H12	109.376
H10	C6	H14	109.056	H11	C5	H13	109.373
H12	C6	H14	109.373

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

using model chemistry: PBEPBE/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	0.843
2	O	-0.501
3	N	-0.683
4	N	-0.683
5	C	-0.439
6	C	-0.439
7	H	0.296
8	H	0.296
9	H	0.202
10	H	0.202
11	H	0.251
12	H	0.251
13	H	0.202
14	H	0.202

<r²>	195.492
(<r²>)^1/2	13.982

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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