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	hartrees
Energy at 0K	-302.417845
Energy at 298.15K	-302.427615
HF Energy	-302.417845
Nuclear repulsion energy	250.179321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3546	3507	24.71
2	A	3050	3016	0.99
3	A	3006	2973	0.57
4	A	2946	2914	0.40
5	A	1755	1736	218.71
6	A	1475	1459	25.43
7	A	1423	1407	0.07
8	A	1422	1407	0.00
9	A	1350	1335	32.08
10	A	1207	1194	3.36
11	A	1134	1122	9.81
12	A	1103	1091	1.44
13	A	915	905	9.02
14	A	504	498	2.61
15	A	259	256	15.03
16	A	236	234	2.73
17	A	155	153	0.26
18	A	98	97	2.99
19	B	3542	3503	9.16
20	B	3048	3015	0.31
21	B	3006	2974	49.36
22	B	2944	2912	153.31
23	B	1558	1541	446.37
24	B	1428	1413	51.62
25	B	1423	1408	29.15
26	B	1357	1342	4.82
27	B	1220	1206	142.20
28	B	1113	1101	0.98
29	B	1100	1088	19.33
30	B	1076	1064	20.98
31	B	749	741	2.32
32	B	688	681	6.91
33	B	444	439	141.91
34	B	352	348	55.83
35	B	147	145	5.26
36	B	96	95	12.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.091
O2	0.000	0.000	1.314
N3	0.000	1.149	-0.646
N4	0.000	-1.149	-0.646
C5	-0.105	2.414	0.005
C6	0.105	-2.414	0.005
H7	-0.177	1.090	-1.644
H8	0.177	-1.090	-1.644
H9	0.693	3.105	-0.307
H10	-0.693	-3.105	-0.307
H11	-0.002	2.211	1.081
H12	0.002	-2.211	1.081
H13	-1.080	2.899	-0.164
H14	1.080	-2.899	-0.164

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2229	1.3652	1.3652	2.4179	2.4179	2.0563	2.0563	3.2064	3.2064	2.4227	2.4227	3.1044	3.1044
O2	1.2229		2.2721	2.2721	2.7483	2.7483	3.1571	3.1571	3.5708	3.5708	2.2236	2.2236	3.4288	3.4288
N3	1.3652	2.2721		2.2980	1.4265	3.6235	1.0148	2.4574	2.1029	4.3236	2.0275	3.7781	2.1124	4.2175
N4	1.3652	2.2721	2.2980		3.6235	1.4265	2.4574	1.0148	4.3236	2.1029	3.7781	2.0275	4.2175	2.1124
C5	2.4179	2.7483	1.4265	3.6235		4.8326	2.1155	3.8825	1.1006	5.5593	1.0998	4.7502	1.1023	5.4464
C6	2.4179	2.7483	3.6235	1.4265	4.8326		3.8825	2.1155	5.5593	1.1006	4.7502	1.0998	5.4464	1.1023
H7	2.0563	3.1571	1.0148	2.4574	2.1155	3.8825		2.2084	2.5699	4.4331	2.9513	4.2840	2.5057	4.4365
H8	2.0563	3.1571	2.4574	1.0148	3.8825	2.1155	2.2084		4.4331	2.5699	4.2840	2.9513	4.4365	2.5057
H9	3.2064	3.5708	2.1029	4.3236	1.1006	5.5593	2.5699	4.4331		6.3633	1.7911	5.5380	1.7908	6.0186
H10	3.2064	3.5708	4.3236	2.1029	5.5593	1.1006	4.4331	2.5699	6.3633		5.5380	1.7911	6.0186	1.7908
H11	2.4227	2.2236	2.0275	3.7781	1.0998	4.7502	2.9513	4.2840	1.7911	5.5380		4.4227	1.7844	5.3702
H12	2.4227	2.2236	3.7781	2.0275	4.7502	1.0998	4.2840	2.9513	5.5380	1.7911	4.4227		5.3702	1.7844
H13	3.1044	3.4288	2.1124	4.2175	1.1023	5.4464	2.5057	4.4365	1.7908	6.0186	1.7844	5.3702		6.1877
H14	3.1044	3.4288	4.2175	2.1124	5.4464	1.1023	4.4365	2.5057	6.0186	1.7908	5.3702	1.7844	6.1877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	120.004	C1	N3	H7	118.807
C1	N4	C6	120.004	C1	N4	H8	118.807
O2	C1	N3	122.685	O2	C1	N4	122.685
N3	C1	N4	114.629	N3	C5	H9	111.998
N3	C5	H11	106.026	N3	C5	H13	112.676
N4	C6	H10	111.998	N4	C6	H12	106.026
N4	C6	H14	112.676	C5	N3	H7	119.159
C6	N4	H8	119.159	H9	C5	H11	108.979
H9	C5	H13	108.763	H10	C6	H12	108.979
H10	C6	H14	108.763	H11	C5	H13	108.253
H12	C6	H14	108.253

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

using model chemistry: LSDA/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	0.258
2	O	-0.356
3	N	-0.174
4	N	-0.174
5	C	-0.254
6	C	-0.254
7	H	0.137
8	H	0.137
9	H	0.105
10	H	0.105
11	H	0.133
12	H	0.133
13	H	0.103
14	H	0.103

<r²>	189.965
(<r²>)^1/2	13.783

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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