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	hartrees
Energy at 0K	-303.585558
Energy at 298.15K	-303.595494
HF Energy	-303.585558
Nuclear repulsion energy	249.149895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3516	21.19
2	A	3181	3046	1.28
3	A	3107	2976	3.52
4	A	3034	2906	0.04
5	A	1819	1742	230.42
6	A	1537	1472	26.41
7	A	1496	1432	0.21
8	A	1488	1425	1.65
9	A	1430	1370	17.69
10	A	1221	1170	1.24
11	A	1186	1136	3.98
12	A	1151	1103	4.21
13	A	935	896	3.90
14	A	519	497	15.19
15	A	378	362	43.21
16	A	238	228	2.25
17	A	171	164	0.14
18	A	81	78	0.74
19	B	3667	3511	9.13
20	B	3180	3046	0.17
21	B	3107	2976	63.99
22	B	3033	2905	141.27
23	B	1590	1523	359.42
24	B	1501	1438	28.74
25	B	1492	1429	85.92
26	B	1436	1376	2.83
27	B	1264	1210	228.61
28	B	1160	1111	7.17
29	B	1143	1095	26.12
30	B	1080	1034	0.64
31	B	777	744	8.02
32	B	722	691	16.23
33	B	491	470	125.39
34	B	346	332	52.89
35	B	120	115	10.84
36	B	83	79	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.106
O2	0.000	0.000	1.323
N3	0.000	1.152	-0.646
N4	0.000	-1.152	-0.646
C5	-0.207	2.425	-0.003
C6	0.207	-2.425	-0.003
H7	-0.288	1.074	-1.607
H8	0.288	-1.074	-1.607
H9	0.404	3.199	-0.478
H10	-0.404	-3.199	-0.478
H11	0.097	2.315	1.039
H12	-0.097	-2.315	1.039
H13	-1.257	2.746	-0.021
H14	1.257	-2.746	-0.021

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2164	1.3759	1.3759	2.4365	2.4365	2.0421	2.0421	3.2769	3.2769	2.4981	2.4981	3.0226	3.0226
O2	1.2164		2.2811	2.2811	2.7716	2.7716	3.1332	3.1332	3.6930	3.6930	2.3348	2.3348	3.3052	3.3052
N3	1.3759	2.2811		2.3038	1.4416	3.6404	1.0059	2.4410	2.0934	4.3729	2.0500	3.8563	2.1242	4.1429
N4	1.3759	2.2811	2.3038		3.6404	1.4416	2.4410	1.0059	4.3729	2.0934	3.8563	2.0500	4.1429	2.1242
C5	2.4365	2.7716	1.4416	3.6404		4.8682	2.0990	3.8806	1.0942	5.6478	1.0907	4.8551	1.0980	5.3744
C6	2.4365	2.7716	3.6404	1.4416	4.8682		3.8806	2.0990	5.6478	1.0942	4.8551	1.0907	5.3744	1.0980
H7	2.0421	3.1332	1.0059	2.4410	2.0990	3.8806		2.2232	2.5042	4.4208	2.9478	4.3036	2.5002	4.4149
H8	2.0421	3.1332	2.4410	1.0059	3.8806	2.0990	2.2232		4.4208	2.5042	4.3036	2.9478	4.4149	2.5002
H9	3.2769	3.6930	2.0934	4.3729	1.0942	5.6478	2.5042	4.4208		6.4489	1.7819	5.7411	1.7812	6.0232
H10	3.2769	3.6930	4.3729	2.0934	5.6478	1.0942	4.4208	2.5042	6.4489		5.7411	1.7819	6.0232	1.7812
H11	2.4981	2.3348	2.0500	3.8563	1.0907	4.8551	2.9478	4.3036	1.7819	5.7411		4.6349	1.7721	5.2996
H12	2.4981	2.3348	3.8563	2.0500	4.8551	1.0907	4.3036	2.9478	5.7411	1.7819	4.6349		5.2996	1.7721
H13	3.0226	3.3052	2.1242	4.1429	1.0980	5.3744	2.5002	4.4149	1.7812	6.0232	1.7721	5.2996		6.0398
H14	3.0226	3.3052	4.1429	2.1242	5.3744	1.0980	4.4149	2.5002	6.0232	1.7812	5.2996	1.7721	6.0398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.700	C1	N3	H7	117.197
C1	N4	C6	119.700	C1	N4	H8	117.197
O2	C1	N3	123.155	O2	C1	N4	123.155
N3	C1	N4	113.690	N3	C5	H9	110.539
N3	C5	H11	107.293	N3	C5	H13	112.834
N4	C6	H10	110.539	N4	C6	H12	107.293
N4	C6	H14	112.834	C5	N3	H7	116.983
C6	N4	H8	116.983	H9	C5	H11	109.281
H9	C5	H13	108.687	H10	C6	H12	109.281
H10	C6	H14	108.687	H11	C5	H13	108.124
H12	C6	H14	108.124

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	0.543
2	O	-0.423
3	N	-0.412
4	N	-0.412
5	C	-0.375
6	C	-0.375
7	H	0.256
8	H	0.256
9	H	0.141
10	H	0.141
11	H	0.191
12	H	0.191
13	H	0.139
14	H	0.139

	x	y	z
x	5.427	-0.409	0.000
y	-0.409	10.125	0.000
z	0.000	0.000	7.178

<r²>	191.162
(<r²>)^1/2	13.826

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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