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	hartrees
Energy at 0K	-57.502808
Energy at 298.15K	-57.512661
HF Energy	-57.502808
Nuclear repulsion energy	137.019050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3664	3664	10.07
2	A	3157	3157	4.35
3	A	3099	3099	0.00
4	A	3013	3013	0.50
5	A	1681	1681	215.24
6	A	1559	1559	75.60
7	A	1537	1537	0.00
8	A	1513	1513	8.58
9	A	1479	1479	61.31
10	A	1221	1221	2.83
11	A	1191	1191	23.79
12	A	1168	1168	0.00
13	A	924	924	8.63
14	A	497	497	1.85
15	A	319	319	0.00
16	A	243	243	2.28
17	A	157	157	0.00
18	A	48	48	0.00
19	B	3658	3658	8.30
20	B	3156	3156	2.02
21	B	3099	3099	116.02
22	B	3011	3011	212.67
23	B	1597	1597	406.91
24	B	1538	1538	22.95
25	B	1524	1524	131.83
26	B	1488	1488	2.14
27	B	1286	1286	274.49
28	B	1174	1174	33.97
29	B	1174	1174	1.46
30	B	1063	1063	0.00
31	B	740	740	26.16
32	B	690	690	3.15
33	B	538	538	296.00
34	B	365	365	28.46
35	B	129	129	15.04
36	B	74	74	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.096
O2	0.000	0.000	1.360
N3	0.000	1.175	-0.651
N4	0.000	-1.175	-0.651
C5	-0.001	2.491	-0.006
C6	0.001	-2.491	-0.006
H7	-0.002	1.130	-1.659
H8	0.002	-1.130	-1.659
H9	0.892	3.067	-0.279
H10	-0.892	-3.067	-0.279
H11	0.003	2.330	1.074
H12	-0.003	-2.330	1.074
H13	-0.897	3.064	-0.274
H14	0.897	-3.064	-0.274

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2634	1.3924	1.3924	2.4935	2.4935	2.0875	2.0875	3.2164	3.2164	2.5269	2.5269	3.2142	3.2142
O2	1.2634		2.3288	2.3288	2.8410	2.8410	3.2232	3.2232	3.5904	3.5904	2.3474	2.3474	3.5866	3.5866
N3	1.3924	2.3288		2.3498	1.4661	3.7227	1.0091	2.5155	2.1248	4.3509	2.0761	3.9065	2.1250	4.3493
N4	1.3924	2.3288	2.3498		3.7227	1.4661	2.5155	1.0091	4.3509	2.1248	3.9065	2.0761	4.3493	2.1250
C5	2.4935	2.8410	1.4661	3.7227		4.9828	2.1418	3.9808	1.0969	5.6364	1.0919	4.9409	1.0969	5.6341
C6	2.4935	2.8410	3.7227	1.4661	4.9828		3.9808	2.1418	5.6364	1.0969	4.9409	1.0919	5.6341	1.0969
H7	2.0875	3.2232	1.0091	2.5155	2.1418	3.9808		2.2595	2.5408	4.5068	2.9851	4.4091	2.5418	4.5071
H8	2.0875	3.2232	2.5155	1.0091	3.9808	2.1418	2.2595		4.5068	2.5408	4.4091	2.9851	4.5071	2.5418
H9	3.2164	3.5904	2.1248	4.3509	1.0969	5.6364	2.5408	4.5068		6.3887	1.7795	5.6359	1.7886	6.1315
H10	3.2164	3.5904	4.3509	2.1248	5.6364	1.0969	4.5068	2.5408	6.3887		5.6359	1.7795	6.1315	1.7886
H11	2.5269	2.3474	2.0761	3.9065	1.0919	4.9409	2.9851	4.4091	1.7795	5.6359		4.6600	1.7794	5.6317
H12	2.5269	2.3474	3.9065	2.0761	4.9409	1.0919	4.4091	2.9851	5.6359	1.7795	4.6600		5.6317	1.7794
H13	3.2142	3.5866	2.1250	4.3493	1.0969	5.6341	2.5418	4.5071	1.7886	6.1315	1.7794	5.6317		6.3855
H14	3.2142	3.5866	4.3493	2.1250	5.6341	1.0969	4.5071	2.5418	6.1315	1.7886	5.6317	1.7794	6.3855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	121.429	C1	N3	H7	119.895
C1	N4	C6	121.429	C1	N4	H8	119.895
O2	C1	N3	122.459	O2	C1	N4	122.459
N3	C1	N4	115.082	N3	C5	H9	111.175
N3	C5	H11	107.611	N3	C5	H13	111.192
N4	C6	H10	111.175	N4	C6	H12	107.611
N4	C6	H14	111.192	C5	N3	H7	118.676
C6	N4	H8	118.676	H9	C5	H11	108.784
H9	C5	H13	109.232	H10	C6	H12	108.784
H10	C6	H14	109.232	H11	C5	H13	108.775
H12	C6	H14	108.775

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

using model chemistry: wB97X-D/CEP-121G

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	0.052
2	O	-0.263
3	N	-0.348
4	N	-0.348
5	C	-0.414
6	C	-0.414
7	H	0.302
8	H	0.302
9	H	0.167
10	H	0.167
11	H	0.230
12	H	0.230
13	H	0.167
14	H	0.167

<r²>	162.932
(<r²>)^1/2	12.764

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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