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	hartrees
Energy at 0K	-303.628305
Energy at 298.15K	-303.638071
HF Energy	-303.628305
Nuclear repulsion energy	247.051119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3523	3499	9.17
2	A	3075	3054	3.27
3	A	3013	2992	5.11
4	A	2939	2919	0.92
5	A	1716	1704	212.27
6	A	1481	1470	21.82
7	A	1445	1435	0.00
8	A	1428	1418	2.61
9	A	1382	1373	18.04
10	A	1162	1154	0.37
11	A	1140	1132	3.72
12	A	1105	1098	6.01
13	A	893	887	2.86
14	A	506	502	27.80
15	A	392	390	45.59
16	A	224	222	2.82
17	A	166	165	0.03
18	A	70	70	0.34
19	B	3518	3494	6.27
20	B	3075	3053	0.41
21	B	3013	2992	62.99
22	B	2938	2918	153.06
23	B	1516	1506	267.21
24	B	1453	1443	13.94
25	B	1437	1427	96.96
26	B	1387	1377	4.35
27	B	1212	1204	244.57
28	B	1115	1107	15.17
29	B	1100	1092	19.69
30	B	1026	1019	0.62
31	B	731	726	3.40
32	B	697	692	19.71
33	B	476	472	107.68
34	B	324	322	47.91
35	B	118	117	10.23
36	B	74	73	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.108
O2	0.000	0.000	1.337
N3	0.000	1.162	-0.653
N4	0.000	-1.162	-0.653
C5	-0.229	2.442	-0.004
C6	0.229	-2.442	-0.004
H7	-0.332	1.077	-1.608
H8	0.332	-1.077	-1.608
H9	0.295	3.239	-0.549
H10	-0.295	-3.239	-0.549
H11	0.173	2.377	1.013
H12	-0.173	-2.377	1.013
H13	-1.298	2.703	0.069
H14	1.298	-2.703	0.069

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2299	1.3890	1.3890	2.4552	2.4552	2.0528	2.0528	3.3177	3.3177	2.5495	2.5495	2.9984	2.9984
O2	1.2299		2.3050	2.3050	2.7956	2.7956	3.1539	3.1539	3.7597	3.7597	2.4053	2.4053	3.2556	3.2556
N3	1.3890	2.3050		2.3243	1.4531	3.6693	1.0149	2.4569	2.0998	4.4118	2.0691	3.9155	2.1398	4.1403
N4	1.3890	2.3050	2.3243		3.6693	1.4531	2.4569	1.0149	4.4118	2.0998	3.9155	2.0691	4.1403	2.1398
C5	2.4552	2.7956	1.4531	3.6693		4.9053	2.1089	3.9077	1.0983	5.7071	1.0953	4.9255	1.1032	5.3668
C6	2.4552	2.7956	3.6693	1.4531	4.9053		3.9077	2.1089	5.7071	1.0983	4.9255	1.0953	5.3668	1.1032
H7	2.0528	3.1539	1.0149	2.4569	2.1089	3.9077		2.2539	2.4875	4.4436	2.9692	4.3389	2.5274	4.4445
H8	2.0528	3.1539	2.4569	1.0149	3.9077	2.1089	2.2539		4.4436	2.4875	4.3389	2.9692	4.4445	2.5274
H9	3.3177	3.7597	2.0998	4.4118	1.0983	5.7071	2.4875	4.4436		6.5040	1.7883	5.8476	1.7911	6.0568
H10	3.3177	3.7597	4.4118	2.0998	5.7071	1.0983	4.4436	2.4875	6.5040		5.8476	1.7883	6.0568	1.7911
H11	2.5495	2.4053	2.0691	3.9155	1.0953	4.9255	2.9692	4.3389	1.7883	5.8476		4.7666	1.7781	5.2877
H12	2.5495	2.4053	3.9155	2.0691	4.9255	1.0953	4.3389	2.9692	5.8476	1.7883	4.7666		5.2877	1.7781
H13	2.9984	3.2556	2.1398	4.1403	1.1032	5.3668	2.5274	4.4445	1.7911	6.0568	1.7781	5.2877		5.9963
H14	2.9984	3.2556	4.1403	2.1398	5.3668	1.1032	4.4445	2.5274	6.0568	1.7911	5.2877	1.7781	5.9963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.497	C1	N3	H7	116.430
C1	N4	C6	119.497	C1	N4	H8	116.430
O2	C1	N3	123.204	O2	C1	N4	123.204
N3	C1	N4	113.591	N3	C5	H9	110.003
N3	C5	H11	107.748	N3	C5	H13	112.950
N4	C6	H10	110.003	N4	C6	H12	107.748
N4	C6	H14	112.950	C5	N3	H7	116.289
C6	N4	H8	116.289	H9	C5	H11	109.220
H9	C5	H13	108.892	H10	C6	H12	109.220
H10	C6	H14	108.892	H11	C5	H13	107.949
H12	C6	H14	107.949

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

using model chemistry: PBEPBEultrafine/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	0.254
2	O	-0.358
3	N	-0.152
4	N	-0.152
5	C	-0.205
6	C	-0.205
7	H	0.114
8	H	0.114
9	H	0.090
10	H	0.090
11	H	0.121
12	H	0.121
13	H	0.084
14	H	0.084

	x	y	z
x	6.355	-0.564	0.000
y	-0.564	11.629	0.000
z	0.000	0.000	8.260

<r²>	194.443
(<r²>)^1/2	13.944

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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