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	hartrees
Energy at 0K	-303.769154
Energy at 298.15K	-303.779298
HF Energy	-303.769154
Nuclear repulsion energy	249.214647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3489	30.85
2	A	3188	3036	4.86
3	A	3131	2982	7.88
4	A	3051	2905	3.08
5	A	1839	1751	248.67
6	A	1530	1457	18.48
7	A	1501	1429	0.36
8	A	1479	1409	3.55
9	A	1448	1379	5.32
10	A	1221	1163	1.05
11	A	1192	1135	2.00
12	A	1151	1097	5.52
13	A	943	898	1.95
14	A	536	510	49.24
15	A	424	404	54.83
16	A	241	230	2.49
17	A	190	181	0.05
18	A	111	106	0.52
19	B	3661	3486	11.86
20	B	3188	3036	2.64
21	B	3131	2982	42.75
22	B	3050	2904	99.49
23	B	1580	1505	415.45
24	B	1513	1441	3.91
25	B	1492	1421	82.28
26	B	1451	1382	9.36
27	B	1270	1210	192.50
28	B	1158	1103	20.53
29	B	1149	1095	9.55
30	B	1080	1028	0.89
31	B	788	750	19.37
32	B	740	705	21.22
33	B	494	470	104.69
34	B	340	324	47.50
35	B	124	118	5.47
36	B	108	103	4.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.092
O2	0.000	0.000	1.304
N3	0.000	1.156	-0.662
N4	0.000	-1.156	-0.662
C5	-0.225	2.414	0.021
C6	0.225	-2.414	0.021
H7	-0.378	1.077	-1.593
H8	0.378	-1.077	-1.593
H9	0.094	3.236	-0.622
H10	-0.094	-3.236	-0.622
H11	0.373	2.418	0.931
H12	-0.373	-2.418	0.931
H13	-1.273	2.564	0.304
H14	1.273	-2.564	0.304

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2121	1.3802	1.3802	2.4252	2.4252	2.0351	2.0351	3.3152	3.3152	2.5865	2.5865	2.8704	2.8704
O2	1.2121		2.2808	2.2808	2.7428	2.7428	3.1136	3.1136	3.7669	3.7669	2.4747	2.4747	3.0320	3.0320
N3	1.3802	2.2808		2.3120	1.4489	3.6414	1.0074	2.4489	2.0827	4.3934	2.0667	3.9308	2.1302	4.0487
N4	1.3802	2.2808	2.3120		3.6414	1.4489	2.4489	1.0074	4.3934	2.0827	3.9308	2.0667	4.0487	2.1302
C5	2.4252	2.7428	1.4489	3.6414		4.8484	2.1006	3.8931	1.0913	5.6879	1.0894	4.9189	1.0962	5.2058
C6	2.4252	2.7428	3.6414	1.4489	4.8484		3.8931	2.1006	5.6879	1.0913	4.9189	1.0894	5.2058	1.0962
H7	2.0351	3.1136	1.0074	2.4489	2.1006	3.8931		2.2838	2.4136	4.4308	2.9550	4.3115	2.5709	4.4255
H8	2.0351	3.1136	2.4489	1.0074	3.8931	2.1006	2.2838		4.4308	2.4136	4.3115	2.9550	4.4255	2.5709
H9	3.3152	3.7669	2.0827	4.3934	1.0913	5.6879	2.4136	4.4308		6.4751	1.7775	5.8820	1.7828	5.9907
H10	3.3152	3.7669	4.3934	2.0827	5.6879	1.0913	4.4308	2.4136	6.4751		5.8820	1.7775	5.9907	1.7828
H11	2.5865	2.4747	2.0667	3.9308	1.0894	4.9189	2.9550	4.3115	1.7775	5.8820		4.8930	1.7676	5.1010
H12	2.5865	2.4747	3.9308	2.0667	4.9189	1.0894	4.3115	2.9550	5.8820	1.7775	4.8930		5.1010	1.7676
H13	2.8704	3.0320	2.1302	4.0487	1.0962	5.2058	2.5709	4.4255	1.7828	5.9907	1.7676	5.1010		5.7251
H14	2.8704	3.0320	4.0487	2.1302	5.2058	1.0962	4.4255	2.5709	5.9907	1.7828	5.1010	1.7676	5.7251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	117.999	C1	N3	H7	116.062
C1	N4	C6	117.999	C1	N4	H8	116.062
O2	C1	N3	123.118	O2	C1	N4	123.118
N3	C1	N4	113.764	N3	C5	H9	109.348
N3	C5	H11	108.185	N3	C5	H13	112.914
N4	C6	H10	109.348	N4	C6	H12	108.185
N4	C6	H14	112.914	C5	N3	H7	116.411
C6	N4	H8	116.411	H9	C5	H11	109.201
H9	C5	H13	109.173	H10	C6	H12	109.201
H10	C6	H14	109.173	H11	C5	H13	107.952
H12	C6	H14	107.952

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

using model chemistry: M06-2X/6-31G(2df,p)

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	0.549
2	O	-0.439
3	N	-0.428
4	N	-0.428
5	C	-0.330
6	C	-0.330
7	H	0.261
8	H	0.261
9	H	0.133
10	H	0.133
11	H	0.175
12	H	0.175
13	H	0.135
14	H	0.135

	x	y	z
x	5.448	-0.426	0.000
y	-0.426	9.652	0.000
z	0.000	0.000	7.256

<r²>	190.331
(<r²>)^1/2	13.796

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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