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	hartrees
Energy at 0K	-304.002998
Energy at 298.15K	-304.012907
HF Energy	-304.002998
Nuclear repulsion energy	248.151621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3491	17.04
2	A	3137	3033	9.06
3	A	3084	2981	8.91
4	A	3008	2908	4.26
5	A	1760	1701	246.41
6	A	1532	1481	21.72
7	A	1498	1448	0.35
8	A	1481	1432	4.01
9	A	1447	1399	11.54
10	A	1194	1154	0.26
11	A	1177	1138	2.09
12	A	1147	1108	5.82
13	A	921	890	2.23
14	A	516	499	35.51
15	A	401	388	53.44
16	A	225	217	3.55
17	A	177	171	0.01
18	A	76	73	0.13
19	B	3606	3486	7.20
20	B	3137	3033	2.78
21	B	3084	2981	56.51
22	B	3007	2907	130.03
23	B	1565	1513	319.38
24	B	1511	1461	6.05
25	B	1488	1438	81.29
26	B	1450	1402	9.47
27	B	1259	1217	251.17
28	B	1156	1117	32.62
29	B	1144	1106	5.34
30	B	1036	1002	1.31
31	B	769	743	13.10
32	B	724	700	18.22
33	B	480	464	110.26
34	B	324	313	43.47
35	B	119	115	10.11
36	B	81	79	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.101
O2	0.000	0.000	1.321
N3	0.000	1.158	-0.651
N4	0.000	-1.158	-0.651
C5	-0.207	2.438	0.005
C6	0.207	-2.438	0.005
H7	-0.340	1.082	-1.596
H8	0.340	-1.082	-1.596
H9	0.136	3.236	-0.651
H10	-0.136	-3.236	-0.651
H11	0.375	2.458	0.922
H12	-0.375	-2.458	0.922
H13	-1.254	2.617	0.267
H14	1.254	-2.617	0.267

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2196	1.3811	1.3811	2.4482	2.4482	2.0406	2.0406	3.3249	3.3249	2.6186	2.6186	2.9071	2.9071
O2	1.2196		2.2868	2.2868	2.7776	2.7776	3.1288	3.1288	3.7918	3.7918	2.5183	2.5183	3.0878	3.0878
N3	1.3811	2.2868		2.3165	1.4526	3.6610	1.0065	2.4546	2.0820	4.3961	2.0748	3.9615	2.1320	4.0830
N4	1.3811	2.2868	2.3165		3.6610	1.4526	2.4546	1.0065	4.3961	2.0820	3.9615	2.0748	4.0830	2.1320
C5	2.4482	2.7776	1.4526	3.6610		4.8926	2.1017	3.9047	1.0891	5.7116	1.0863	4.9836	1.0942	5.2685
C6	2.4482	2.7776	3.6610	1.4526	4.8926		3.9047	2.1017	5.7116	1.0891	4.9836	1.0863	5.2685	1.0942
H7	2.0406	3.1288	1.0065	2.4546	2.1017	3.9047		2.2677	2.3994	4.4243	2.9567	4.3440	2.5814	4.4377
H8	2.0406	3.1288	2.4546	1.0065	3.9047	2.1017	2.2677		4.4243	2.3994	4.3440	2.9567	4.4377	2.5814
H9	3.3249	3.7918	2.0820	4.3961	1.0891	5.7116	2.3994	4.4243		6.4773	1.7711	5.9293	1.7775	6.0293
H10	3.3249	3.7918	4.3961	2.0820	5.7116	1.0891	4.4243	2.3994	6.4773		5.9293	1.7711	6.0293	1.7775
H11	2.6186	2.5183	2.0748	3.9615	1.0863	4.9836	2.9567	4.3440	1.7711	5.9293		4.9731	1.7633	5.1926
H12	2.6186	2.5183	3.9615	2.0748	4.9836	1.0863	4.3440	2.9567	5.9293	1.7711	4.9731		5.1926	1.7633
H13	2.9071	3.0878	2.1320	4.0830	1.0942	5.2685	2.5814	4.4377	1.7775	6.0293	1.7633	5.1926		5.8048
H14	2.9071	3.0878	4.0830	2.1320	5.2685	1.0942	4.4377	2.5814	6.0293	1.7775	5.1926	1.7633	5.8048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.508	C1	N3	H7	116.574
C1	N4	C6	119.508	C1	N4	H8	116.574
O2	C1	N3	123.000	O2	C1	N4	123.000
N3	C1	N4	114.000	N3	C5	H9	109.158
N3	C5	H11	108.751	N3	C5	H13	112.919
N4	C6	H10	109.158	N4	C6	H12	108.751
N4	C6	H14	112.919	C5	N3	H7	116.269
C6	N4	H8	116.269	H9	C5	H11	109.011
H9	C5	H13	109.002	H10	C6	H12	109.011
H10	C6	H14	109.002	H11	C5	H13	107.929
H12	C6	H14	107.929

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

using model chemistry: B3LYPultrafine/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	0.300
2	O	-0.392
3	N	-0.186
4	N	-0.186
5	C	-0.188
6	C	-0.188
7	H	0.123
8	H	0.123
9	H	0.089
10	H	0.089
11	H	0.123
12	H	0.123
13	H	0.085
14	H	0.085

	x	y	z
x	6.148	-0.466	0.000
y	-0.466	10.704	0.000
z	0.000	0.000	7.991

<r²>	193.151
(<r²>)^1/2	13.898

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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