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	hartrees
Energy at 0K	-303.678717
Energy at 298.15K	-303.688586
HF Energy	-303.678717
Nuclear repulsion energy	249.234840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3513	25.82
2	A	3161	3040	5.74
3	A	3109	2991	6.99
4	A	3030	2914	3.51
5	A	1780	1712	283.74
6	A	1532	1473	24.99
7	A	1491	1434	0.14
8	A	1480	1423	1.85
9	A	1438	1383	10.92
10	A	1212	1166	1.06
11	A	1187	1142	3.17
12	A	1145	1101	5.34
13	A	931	895	3.95
14	A	518	499	24.00
15	A	379	365	49.42
16	A	225	217	4.24
17	A	176	169	0.00
18	A	68	66	0.13
19	B	3648	3508	8.08
20	B	3161	3040	2.06
21	B	3110	2991	46.65
22	B	3029	2913	124.98
23	B	1580	1520	409.66
24	B	1505	1447	4.55
25	B	1482	1426	66.09
26	B	1442	1387	6.62
27	B	1272	1223	206.98
28	B	1154	1110	19.37
29	B	1142	1098	7.95
30	B	1066	1025	0.97
31	B	780	750	10.63
32	B	724	696	18.13
33	B	477	459	118.48
34	B	326	313	43.26
35	B	120	115	12.01
36	B	71	68	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.096
O2	0.000	0.000	1.313
N3	0.000	1.154	-0.649
N4	0.000	-1.154	-0.649
C5	-0.196	2.424	0.008
C6	0.196	-2.424	0.008
H7	-0.316	1.082	-1.600
H8	0.316	-1.082	-1.600
H9	0.173	3.224	-0.634
H10	-0.173	-3.224	-0.634
H11	0.370	2.426	0.936
H12	-0.370	-2.426	0.936
H13	-1.245	2.619	0.253
H14	1.245	-2.619	0.253

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2173	1.3735	1.3735	2.4333	2.4333	2.0368	2.0368	3.3096	3.3096	2.5941	2.5941	2.9037	2.9037
O2	1.2173		2.2765	2.2765	2.7600	2.7600	3.1241	3.1241	3.7699	3.7699	2.4830	2.4830	3.0872	3.0872
N3	1.3735	2.2765		2.3077	1.4432	3.6427	1.0048	2.4505	2.0770	4.3809	2.0663	3.9329	2.1236	4.0737
N4	1.3735	2.2765	2.3077		3.6427	1.4432	2.4505	1.0048	4.3809	2.0770	3.9329	2.0663	4.0737	2.1236
C5	2.4333	2.7600	1.4432	3.6427		4.8634	2.0975	3.8911	1.0897	5.6837	1.0875	4.9411	1.0947	5.2500
C6	2.4333	2.7600	3.6427	1.4432	4.8634		3.8911	2.0975	5.6837	1.0897	4.9411	1.0875	5.2500	1.0947
H7	2.0368	3.1241	1.0048	2.4505	2.0975	3.8911		2.2551	2.3997	4.4153	2.9515	4.3298	2.5803	4.4237
H8	2.0368	3.1241	2.4505	1.0048	3.8911	2.0975	2.2551		4.4153	2.3997	4.3298	2.9515	4.4237	2.5803
H9	3.3096	3.7699	2.0770	4.3809	1.0897	5.6837	2.3997	4.4153		6.4564	1.7718	5.8889	1.7787	6.0055
H10	3.3096	3.7699	4.3809	2.0770	5.6837	1.0897	4.4153	2.3997	6.4564		5.8889	1.7718	6.0055	1.7787
H11	2.5941	2.4830	2.0663	3.9329	1.0875	4.9411	2.9515	4.3298	1.7718	5.8889		4.9085	1.7641	5.1655
H12	2.5941	2.4830	3.9329	2.0663	4.9411	1.0875	4.3298	2.9515	5.8889	1.7718	4.9085		5.1655	1.7641
H13	2.9037	3.0872	2.1236	4.0737	1.0947	5.2500	2.5803	4.4237	1.7787	6.0055	1.7641	5.1655		5.7990
H14	2.9037	3.0872	4.0737	2.1236	5.2500	1.0947	4.4237	2.5803	6.0055	1.7787	5.1655	1.7641	5.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.490	C1	N3	H7	116.980
C1	N4	C6	119.490	C1	N4	H8	116.980
O2	C1	N3	122.854	O2	C1	N4	122.854
N3	C1	N4	114.293	N3	C5	H9	109.380
N3	C5	H11	108.655	N3	C5	H13	112.881
N4	C6	H10	109.380	N4	C6	H12	108.655
N4	C6	H14	112.881	C5	N3	H7	116.790
C6	N4	H8	116.790	H9	C5	H11	108.939
H9	C5	H13	109.028	H10	C6	H12	108.939
H10	C6	H14	109.028	H11	C5	H13	107.879
H12	C6	H14	107.879

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	0.381
2	O	-0.681
3	N	-0.015
4	N	-0.015
5	C	-0.668
6	C	-0.668
7	H	0.023
8	H	0.023
9	H	0.262
10	H	0.262
11	H	0.327
12	H	0.327
13	H	0.221
14	H	0.221

	x	y	z
x	6.843	-0.431	0.000
y	-0.431	11.352	0.000
z	0.000	0.000	8.665

<r²>	191.472
(<r²>)^1/2	13.837

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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