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	hartrees
Energy at 0K	-303.794295
Energy at 298.15K	-303.804182
HF Energy	-303.794295
Nuclear repulsion energy	248.620742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3653	3512	18.75
2	A	3169	3047	1.83
3	A	3093	2974	4.00
4	A	3022	2905	0.09
5	A	1805	1735	225.68
6	A	1531	1472	25.46
7	A	1493	1435	0.15
8	A	1482	1425	2.40
9	A	1428	1373	17.53
10	A	1209	1163	1.00
11	A	1181	1135	3.54
12	A	1148	1103	4.38
13	A	928	892	3.60
14	A	514	494	16.00
15	A	378	363	42.80
16	A	233	224	2.32
17	A	169	163	0.10
18	A	78	75	0.64
19	B	3648	3507	8.62
20	B	3169	3046	0.22
21	B	3093	2974	66.02
22	B	3020	2904	145.03
23	B	1578	1517	329.36
24	B	1498	1440	23.87
25	B	1488	1430	98.24
26	B	1433	1378	3.38
27	B	1256	1207	241.77
28	B	1157	1112	9.75
29	B	1138	1094	23.37
30	B	1068	1027	0.48
31	B	771	741	7.29
32	B	717	690	17.11
33	B	488	469	125.21
34	B	339	326	51.06
35	B	119	114	11.01
36	B	80	77	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.108
O2	0.000	0.000	1.327
N3	0.000	1.154	-0.646
N4	0.000	-1.154	-0.646
C5	-0.210	2.432	-0.005
C6	0.210	-2.432	-0.005
H7	-0.290	1.076	-1.607
H8	0.290	-1.076	-1.607
H9	0.387	3.207	-0.495
H10	-0.387	-3.207	-0.495
H11	0.111	2.333	1.033
H12	-0.111	-2.333	1.033
H13	-1.263	2.743	-0.009
H14	1.263	-2.743	-0.009

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2183	1.3791	1.3791	2.4435	2.4435	2.0457	2.0457	3.2866	3.2866	2.5122	2.5122	3.0222	3.0222
O2	1.2183		2.2857	2.2857	2.7804	2.7804	3.1383	3.1383	3.7090	3.7090	2.3543	2.3543	3.3019	3.3019
N3	1.3791	2.2857		2.3085	1.4449	3.6491	1.0068	2.4457	2.0948	4.3815	2.0547	3.8723	2.1276	4.1463
N4	1.3791	2.2857	2.3085		3.6491	1.4449	2.4457	1.0068	4.3815	2.0948	3.8723	2.0547	4.1463	2.1276
C5	2.4435	2.7804	1.4449	3.6491		4.8817	2.1006	3.8887	1.0946	5.6634	1.0907	4.8778	1.0985	5.3804
C6	2.4435	2.7804	3.6491	1.4449	4.8817		3.8887	2.1006	5.6634	1.0946	4.8778	1.0907	5.3804	1.0985
H7	2.0457	3.1383	1.0068	2.4457	2.1006	3.8887		2.2286	2.4977	4.4265	2.9516	4.3156	2.5065	4.4218
H8	2.0457	3.1383	2.4457	1.0068	3.8887	2.1006	2.2286		4.4265	2.4977	4.3156	2.9516	4.4218	2.5065
H9	3.2866	3.7090	2.0948	4.3815	1.0946	5.6634	2.4977	4.4265		6.4615	1.7819	5.7692	1.7820	6.0343
H10	3.2866	3.7090	4.3815	2.0948	5.6634	1.0946	4.4265	2.4977	6.4615		5.7692	1.7819	6.0343	1.7820
H11	2.5122	2.3543	2.0547	3.8723	1.0907	4.8778	2.9516	4.3156	1.7819	5.7692		4.6719	1.7726	5.3085
H12	2.5122	2.3543	3.8723	2.0547	4.8778	1.0907	4.3156	2.9516	5.7692	1.7819	4.6719		5.3085	1.7726
H13	3.0222	3.3019	2.1276	4.1463	1.0985	5.3804	2.5065	4.4218	1.7820	6.0343	1.7726	5.3085		6.0399
H14	3.0222	3.3019	4.1463	2.1276	5.3804	1.0985	4.4218	2.5065	6.0343	1.7820	5.3085	1.7726	6.0399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.813	C1	N3	H7	117.205
C1	N4	C6	119.813	C1	N4	H8	117.205
O2	C1	N3	123.176	O2	C1	N4	123.176
N3	C1	N4	113.649	N3	C5	H9	110.398
N3	C5	H11	107.441	N3	C5	H13	112.843
N4	C6	H10	110.398	N4	C6	H12	107.441
N4	C6	H14	112.843	C5	N3	H7	116.791
C6	N4	H8	116.791	H9	C5	H11	109.252
H9	C5	H13	108.696	H10	C6	H12	109.252
H10	C6	H14	108.696	H11	C5	H13	108.132
H12	C6	H14	108.132

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

using model chemistry: B3PW91/6-31G(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	0.544
2	O	-0.424
3	N	-0.410
4	N	-0.410
5	C	-0.375
6	C	-0.375
7	H	0.256
8	H	0.256
9	H	0.140
10	H	0.140
11	H	0.190
12	H	0.190
13	H	0.138
14	H	0.138

	x	y	z
x	5.442	-0.421	0.000
y	-0.421	10.200	0.000
z	0.000	0.000	7.220

<r²>	191.945
(<r²>)^1/2	13.854

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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