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	hartrees
Energy at 0K	-303.540185
Energy at 298.15K	-303.549954
HF Energy	-303.540185
Nuclear repulsion energy	246.232810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3533	3493	13.00
2	A	3098	3063	5.41
3	A	3042	3008	5.83
4	A	2956	2922	4.50
5	A	1715	1695	254.83
6	A	1483	1466	21.41
7	A	1448	1431	0.31
8	A	1430	1414	2.66
9	A	1394	1378	13.13
10	A	1169	1156	1.04
11	A	1144	1131	2.67
12	A	1104	1092	6.37
13	A	897	887	2.93
14	A	510	505	37.96
15	A	394	390	52.44
16	A	219	217	4.02
17	A	167	165	0.12
18	A	78	77	0.31
19	B	3528	3488	7.24
20	B	3098	3062	1.99
21	B	3043	3008	50.43
22	B	2955	2921	143.86
23	B	1520	1502	333.93
24	B	1461	1444	8.84
25	B	1439	1422	89.97
26	B	1398	1382	6.47
27	B	1222	1208	209.13
28	B	1115	1102	19.95
29	B	1101	1089	12.95
30	B	1030	1018	1.27
31	B	727	719	3.49
32	B	698	690	25.85
33	B	476	470	128.80
34	B	316	312	42.97
35	B	119	118	11.22
36	B	86	85	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.097
O2	0.000	0.000	1.336
N3	0.000	1.169	-0.660
N4	0.000	-1.169	-0.660
C5	-0.222	2.446	0.007
C6	0.222	-2.446	0.007
H7	-0.351	1.095	-1.614
H8	0.351	-1.095	-1.614
H9	0.158	3.259	-0.630
H10	-0.158	-3.259	-0.630
H11	0.333	2.442	0.955
H12	-0.333	-2.442	0.955
H13	-1.289	2.632	0.238
H14	1.289	-2.632	0.238

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2388	1.3924	1.3924	2.4577	2.4577	2.0608	2.0608	3.3433	3.3433	2.6097	2.6097	2.9335	2.9335
O2	1.2388		2.3127	2.3127	2.7925	2.7925	3.1653	3.1653	3.8097	3.8097	2.4938	2.4938	3.1290	3.1290
N3	1.3924	2.3127		2.3374	1.4579	3.6824	1.0187	2.4811	2.0969	4.4310	2.0834	3.9695	2.1462	4.1120
N4	1.3924	2.3127	2.3374		3.6824	1.4579	2.4811	1.0187	4.4310	2.0969	3.9695	2.0834	4.1120	2.1462
C5	2.4577	2.7925	1.4579	3.6824		4.9121	2.1137	3.9358	1.1009	5.7412	1.0989	4.9803	1.1068	5.3025
C6	2.4577	2.7925	3.6824	1.4579	4.9121		3.9358	2.1137	5.7412	1.1009	4.9803	1.0989	5.3025	1.1068
H7	2.0608	3.1653	1.0187	2.4811	2.1137	3.9358		2.2994	2.4313	4.4680	2.9800	4.3711	2.5822	4.4722
H8	2.0608	3.1653	2.4811	1.0187	3.9358	2.1137	2.2994		4.4680	2.4313	4.3711	2.9800	4.4722	2.5822
H9	3.3433	3.8097	2.0969	4.4310	1.1009	5.7412	2.4313	4.4680		6.5265	1.7924	5.9380	1.7999	6.0610
H10	3.3433	3.8097	4.4310	2.0969	5.7412	1.1009	4.4680	2.4313	6.5265		5.9380	1.7924	6.0610	1.7999
H11	2.6097	2.4938	2.0834	3.9695	1.0989	4.9803	2.9800	4.3711	1.7924	5.9380		4.9291	1.7833	5.2123
H12	2.6097	2.4938	3.9695	2.0834	4.9803	1.0989	4.3711	2.9800	5.9380	1.7924	4.9291		5.2123	1.7833
H13	2.9335	3.1290	2.1462	4.1120	1.1068	5.3025	2.5822	4.4722	1.7999	6.0610	1.7833	5.2123		5.8601
H14	2.9335	3.1290	4.1120	2.1462	5.3025	1.1068	4.4722	2.5822	6.0610	1.7999	5.2123	1.7833	5.8601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.128	C1	N3	H7	116.600
C1	N4	C6	119.128	C1	N4	H8	116.600
O2	C1	N3	122.925	O2	C1	N4	122.925
N3	C1	N4	114.150	N3	C5	H9	109.268
N3	C5	H11	108.332	N3	C5	H13	112.904
N4	C6	H10	109.268	N4	C6	H12	108.332
N4	C6	H14	112.904	C5	N3	H7	116.050
C6	N4	H8	116.050	H9	C5	H11	109.134
H9	C5	H13	109.234	H10	C6	H12	109.134
H10	C6	H14	109.234	H11	C5	H13	107.899
H12	C6	H14	107.899

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	0.363
2	O	-0.541
3	N	-0.368
4	N	-0.368
5	C	-0.360
6	C	-0.360
7	H	0.287
8	H	0.287
9	H	0.159
10	H	0.159
11	H	0.202
12	H	0.202
13	H	0.168
14	H	0.168

<r²>	195.482
(<r²>)^1/2	13.981

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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