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	hartrees
Energy at 0K	-303.602464
Energy at 298.15K	-303.612516
HF Energy	-303.602464
Nuclear repulsion energy	249.048617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3653	3501	11.42
2	A	3183	3050	7.55
3	A	3117	2988	8.86
4	A	3036	2910	2.24
5	A	1819	1744	261.75
6	A	1555	1491	29.62
7	A	1513	1450	0.08
8	A	1503	1440	0.99
9	A	1454	1394	14.51
10	A	1222	1172	0.78
11	A	1196	1147	3.33
12	A	1154	1106	7.05
13	A	941	902	2.64
14	A	537	515	50.69
15	A	422	404	58.41
16	A	233	223	2.52
17	A	185	177	0.01
18	A	85	81	0.55
19	B	3649	3497	8.40
20	B	3182	3050	3.05
21	B	3117	2988	70.17
22	B	3035	2909	147.72
23	B	1602	1536	384.68
24	B	1524	1461	13.90
25	B	1505	1442	80.77
26	B	1460	1399	6.44
27	B	1276	1223	226.36
28	B	1165	1117	10.29
29	B	1151	1104	22.98
30	B	1079	1034	0.96
31	B	779	746	18.82
32	B	738	707	24.90
33	B	511	490	138.57
34	B	337	323	48.02
35	B	125	120	9.90
36	B	90	87	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.102
O2	0.000	0.000	1.317
N3	0.000	1.154	-0.653
N4	0.000	-1.154	-0.653
C5	-0.210	2.422	0.005
C6	0.210	-2.422	0.005
H7	-0.360	1.076	-1.591
H8	0.360	-1.076	-1.591
H9	0.230	3.224	-0.591
H10	-0.230	-3.224	-0.591
H11	0.285	2.388	0.974
H12	-0.285	-2.388	0.974
H13	-1.270	2.644	0.177
H14	1.270	-2.644	0.177

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2154	1.3788	1.3788	2.4326	2.4326	2.0376	2.0376	3.3054	3.3054	2.5583	2.5583	2.9344	2.9344
O2	1.2154		2.2834	2.2834	2.7620	2.7620	3.1215	3.1215	3.7531	3.7531	2.4293	2.4293	3.1470	3.1470
N3	1.3788	2.2834		2.3073	1.4442	3.6415	1.0073	2.4452	2.0840	4.3841	2.0624	3.9081	2.1273	4.0899
N4	1.3788	2.2834	2.3073		3.6415	1.4442	2.4452	1.0073	4.3841	2.0840	3.9081	2.0624	4.0899	2.1273
C5	2.4326	2.7620	1.4442	3.6415		4.8614	2.0934	3.8865	1.0921	5.6770	1.0885	4.9067	1.0971	5.2804
C6	2.4326	2.7620	3.6415	1.4442	4.8614		3.8865	2.0934	5.6770	1.0921	4.9067	1.0885	5.2804	1.0971
H7	2.0376	3.1215	1.0073	2.4452	2.0934	3.8865		2.2687	2.4421	4.4165	2.9526	4.3107	2.5330	4.4297
H8	2.0376	3.1215	2.4452	1.0073	3.8865	2.0934	2.2687		4.4165	2.4421	4.3107	2.9526	4.4297	2.5330
H9	3.3054	3.7531	2.0840	4.3841	1.0921	5.6770	2.4421	4.4165		6.4643	1.7747	5.8487	1.7827	6.0087
H10	3.3054	3.7531	4.3841	2.0840	5.6770	1.0921	4.4165	2.4421	6.4643		5.8487	1.7747	6.0087	1.7827
H11	2.5583	2.4293	2.0624	3.9081	1.0885	4.9067	2.9526	4.3107	1.7747	5.8487		4.8099	1.7666	5.1890
H12	2.5583	2.4293	3.9081	2.0624	4.9067	1.0885	4.3107	2.9526	5.8487	1.7747	4.8099		5.1890	1.7666
H13	2.9344	3.1470	2.1273	4.0899	1.0971	5.2804	2.5330	4.4297	1.7827	6.0087	1.7666	5.1890		5.8669
H14	2.9344	3.1470	4.0899	2.1273	5.2804	1.0971	4.4297	2.5330	6.0087	1.7827	5.1890	1.7666	5.8669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.998	C1	N3	H7	116.427
C1	N4	C6	118.998	C1	N4	H8	116.427
O2	C1	N3	123.205	O2	C1	N4	123.205
N3	C1	N4	113.591	N3	C5	H9	109.723
N3	C5	H11	108.217	N3	C5	H13	112.958
N4	C6	H10	109.723	N4	C6	H12	108.217
N4	C6	H14	112.958	C5	N3	H7	116.140
C6	N4	H8	116.140	H9	C5	H11	108.951
H9	C5	H13	109.043	H10	C6	H12	108.951
H10	C6	H14	109.043	H11	C5	H13	107.860
H12	C6	H14	107.860

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

using model chemistry: PBE1PBE/6-311G*

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	0.659
2	O	-0.422
3	N	-0.624
4	N	-0.624
5	C	-0.533
6	C	-0.533
7	H	0.333
8	H	0.333
9	H	0.222
10	H	0.222
11	H	0.261
12	H	0.261
13	H	0.222
14	H	0.222

	x	y	z
x	5.416	-0.429	0.000
y	-0.429	9.624	0.000
z	0.000	0.000	7.263

<r²>	191.249
(<r²>)^1/2	13.829

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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