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	hartrees
Energy at 0K	-304.002995
Energy at 298.15K	-304.012888
HF Energy	-304.002995
Nuclear repulsion energy	248.153790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3491	17.09
2	A	3138	3033	9.09
3	A	3084	2981	8.93
4	A	3009	2908	4.29
5	A	1760	1701	246.49
6	A	1531	1480	21.30
7	A	1498	1448	0.33
8	A	1480	1430	4.31
9	A	1447	1399	11.39
10	A	1194	1154	0.24
11	A	1176	1137	2.15
12	A	1147	1108	5.89
13	A	921	890	2.26
14	A	516	499	35.36
15	A	402	389	53.10
16	A	224	216	3.66
17	A	178	172	0.00
18	A	72	70	0.11
19	B	3606	3486	7.20
20	B	3138	3033	2.79
21	B	3084	2981	56.50
22	B	3008	2907	130.03
23	B	1564	1512	319.49
24	B	1512	1461	6.50
25	B	1488	1438	83.22
26	B	1450	1402	9.78
27	B	1259	1217	248.61
28	B	1156	1117	33.41
29	B	1144	1105	4.55
30	B	1036	1002	1.33
31	B	769	743	12.82
32	B	724	700	18.30
33	B	480	464	110.44
34	B	323	312	43.43
35	B	120	116	10.14
36	B	76	74	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.101
O2	0.000	0.000	1.320
N3	0.000	1.158	-0.651
N4	0.000	-1.158	-0.651
C5	-0.206	2.438	0.005
C6	0.206	-2.438	0.005
H7	-0.339	1.083	-1.596
H8	0.339	-1.083	-1.596
H9	0.137	3.236	-0.652
H10	-0.137	-3.236	-0.652
H11	0.378	2.458	0.921
H12	-0.378	-2.458	0.921
H13	-1.252	2.618	0.269
H14	1.252	-2.618	0.269

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2196	1.3810	1.3810	2.4482	2.4482	2.0409	2.0409	3.3249	3.3249	2.6188	2.6188	2.9071	2.9071
O2	1.2196		2.2866	2.2866	2.7774	2.7774	3.1291	3.1291	3.7918	3.7918	2.5188	2.5188	3.0869	3.0869
N3	1.3810	2.2866		2.3166	1.4526	3.6611	1.0065	2.4553	2.0819	4.3961	2.0748	3.9615	2.1321	4.0836
N4	1.3810	2.2866	2.3166		3.6611	1.4526	2.4553	1.0065	4.3961	2.0819	3.9615	2.0748	4.0836	2.1321
C5	2.4482	2.7774	1.4526	3.6611		4.8926	2.1018	3.9054	1.0891	5.7117	1.0863	4.9837	1.0942	5.2684
C6	2.4482	2.7774	3.6611	1.4526	4.8926		3.9054	2.1018	5.7117	1.0891	4.9837	1.0863	5.2684	1.0942
H7	2.0409	3.1291	1.0065	2.4553	2.1018	3.9054		2.2687	2.3987	4.4248	2.9566	4.3444	2.5824	4.4388
H8	2.0409	3.1291	2.4553	1.0065	3.9054	2.1018	2.2687		4.4248	2.3987	4.3444	2.9566	4.4388	2.5824
H9	3.3249	3.7918	2.0819	4.3961	1.0891	5.7117	2.3987	4.4248		6.4772	1.7712	5.9295	1.7774	6.0297
H10	3.3249	3.7918	4.3961	2.0819	5.7117	1.0891	4.4248	2.3987	6.4772		5.9295	1.7712	6.0297	1.7774
H11	2.6188	2.5188	2.0748	3.9615	1.0863	4.9837	2.9566	4.3444	1.7712	5.9295		4.9739	1.7633	5.1922
H12	2.6188	2.5188	3.9615	2.0748	4.9837	1.0863	4.3444	2.9566	5.9295	1.7712	4.9739		5.1922	1.7633
H13	2.9071	3.0869	2.1321	4.0836	1.0942	5.2684	2.5824	4.4388	1.7774	6.0297	1.7633	5.1922		5.8044
H14	2.9071	3.0869	4.0836	2.1321	5.2684	1.0942	4.4388	2.5824	6.0297	1.7774	5.1922	1.7633	5.8044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.513	C1	N3	H7	116.612
C1	N4	C6	119.513	C1	N4	H8	116.612
O2	C1	N3	122.992	O2	C1	N4	122.992
N3	C1	N4	114.017	N3	C5	H9	109.153
N3	C5	H11	108.755	N3	C5	H13	112.926
N4	C6	H10	109.153	N4	C6	H12	108.755
N4	C6	H14	112.926	C5	N3	H7	116.279
C6	N4	H8	116.279	H9	C5	H11	109.012
H9	C5	H13	108.996	H10	C6	H12	109.012
H10	C6	H14	108.996	H11	C5	H13	107.928
H12	C6	H14	107.928

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

using model chemistry: B3LYP/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	6.147	-0.464	0.000
y	-0.464	10.704	0.000
z	0.000	0.000	7.992

<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: B3LYP/cc-pVTZ

States and conformations

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