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	hartrees
Energy at 0K	-303.839932
Energy at 298.15K	-303.849835
HF Energy	-303.839932
Nuclear repulsion energy	244.660468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3651	3510	16.18
2	A	3176	3053	3.34
3	A	3103	2983	0.00
4	A	3035	2918	1.78
5	A	1680	1615	202.07
6	A	1546	1486	48.38
7	A	1532	1473	0.00
8	A	1495	1437	4.95
9	A	1466	1409	69.64
10	A	1202	1156	2.78
11	A	1178	1133	23.70
12	A	1159	1114	0.00
13	A	910	875	9.13
14	A	494	474	1.42
15	A	344	331	0.00
16	A	233	224	2.31
17	A	164	158	0.00
18	A	84	81	0.00
19	B	3643	3502	10.22
20	B	3176	3053	0.87
21	B	3103	2983	111.47
22	B	3033	2916	176.23
23	B	1578	1517	327.00
24	B	1533	1474	29.26
25	B	1511	1453	156.07
26	B	1473	1416	1.78
27	B	1272	1223	249.57
28	B	1166	1121	0.04
29	B	1158	1113	43.39
30	B	1044	1004	0.04
31	B	743	714	25.13
32	B	685	659	3.62
33	B	550	529	304.26
34	B	352	339	31.33
35	B	128	123	15.53
36	B	100	96	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.102
O2	0.000	0.000	1.364
N3	0.000	1.172	-0.648
N4	0.000	-1.172	-0.648
C5	0.003	2.490	-0.011
C6	-0.003	-2.490	-0.011
H7	-0.002	1.122	-1.659
H8	0.002	-1.122	-1.659
H9	0.895	3.068	-0.288
H10	-0.895	-3.068	-0.288
H11	0.009	2.333	1.070
H12	-0.009	-2.333	1.070
H13	-0.893	3.068	-0.278
H14	0.893	-3.068	-0.278

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2620	1.3911	1.3911	2.4925	2.4925	2.0879	2.0879	3.2198	3.2198	2.5256	2.5256	3.2174	3.2174
O2	1.2620		2.3283	2.3283	2.8445	2.8445	3.2244	3.2244	3.5979	3.5979	2.3510	2.3510	3.5922	3.5922
N3	1.3911	2.3283		2.3431	1.4642	3.7165	1.0121	2.5063	2.1278	4.3481	2.0739	3.9028	2.1281	4.3479
N4	1.3911	2.3283	2.3431		3.7165	1.4642	2.5063	1.0121	4.3481	2.1278	3.9028	2.0739	4.3479	2.1281
C5	2.4925	2.8445	1.4642	3.7165		4.9799	2.1417	3.9699	1.0987	5.6370	1.0929	4.9423	1.0987	5.6347
C6	2.4925	2.8445	3.7165	1.4642	4.9799		3.9699	2.1417	5.6370	1.0987	4.9423	1.0929	5.6347	1.0987
H7	2.0879	3.2244	1.0121	2.5063	2.1417	3.9699		2.2437	2.5439	4.4981	2.9858	4.4025	2.5468	4.5009
H8	2.0879	3.2244	2.5063	1.0121	3.9699	2.1417	2.2437		4.4981	2.5439	4.4025	2.9858	4.5009	2.5468
H9	3.2198	3.5979	2.1278	4.3481	1.0987	5.6370	2.5439	4.4981		6.3921	1.7812	5.6418	1.7879	6.1357
H10	3.2198	3.5979	4.3481	2.1278	5.6370	1.0987	4.4981	2.5439	6.3921		5.6418	1.7812	6.1357	1.7879
H11	2.5256	2.3510	2.0739	3.9028	1.0929	4.9423	2.9858	4.4025	1.7812	5.6418		4.6651	1.7809	5.6357
H12	2.5256	2.3510	3.9028	2.0739	4.9423	1.0929	4.4025	2.9858	5.6418	1.7812	4.6651		5.6357	1.7809
H13	3.2174	3.5922	2.1281	4.3479	1.0987	5.6347	2.5468	4.5009	1.7879	6.1357	1.7809	5.6357		6.3897
H14	3.2174	3.5922	4.3479	2.1281	5.6347	1.0987	4.5009	2.5468	6.1357	1.7879	5.6357	1.7809	6.3897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	121.586	C1	N3	H7	119.812
C1	N4	C6	121.586	C1	N4	H8	119.812
O2	C1	N3	122.628	O2	C1	N4	122.628
N3	C1	N4	114.744	N3	C5	H9	111.450
N3	C5	H11	107.504	N3	C5	H13	111.474
N4	C6	H10	111.450	N4	C6	H12	107.504
N4	C6	H14	111.474	C5	N3	H7	118.602
C6	N4	H8	118.602	H9	C5	H11	108.724
H9	C5	H13	108.907	H10	C6	H12	108.724
H10	C6	H14	108.907	H11	C5	H13	108.701
H12	C6	H14	108.701

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

using model chemistry: B3LYP/SDD

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	0.358
2	O	-0.358
3	N	-0.413
4	N	-0.413
5	C	-0.549
6	C	-0.549
7	H	0.283
8	H	0.283
9	H	0.204
10	H	0.204
11	H	0.272
12	H	0.272
13	H	0.204
14	H	0.204

	x	y	z
x	4.848	0.001	0.000
y	0.001	9.580	0.000
z	0.000	0.000	7.145

<r²>	198.521
(<r²>)^1/2	14.090

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

using model chemistry: B3LYP/SDD

States and conformations

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