Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH(CH₃)CONH(CH₃) (Urea, N,N'-dimethyl-)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.085
O2	0.000	0.000	1.299
N3	0.000	1.157	-0.665
N4	0.000	-1.157	-0.665
C5	-0.243	2.412	0.027
C6	0.243	-2.412	0.027
H7	-0.412	1.074	-1.577
H8	0.412	-1.074	-1.577
H9	-0.113	3.229	-0.680
H10	0.113	-3.229	-0.680
H11	0.480	2.522	0.831
H12	-0.480	-2.522	0.831
H13	-1.244	2.463	0.461
H14	1.244	-2.463	0.461

Atom - Atom Distances (Å)

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2138	1.3786	1.3786	2.4247	2.4247	2.0217	2.0217	3.3201	3.3201	2.6733	2.6733	2.7851	2.7851
O2	1.2138		2.2793	2.2793	2.7375	2.7375	3.0979	3.0979	3.7886	3.7886	2.6099	2.6099	2.8840	2.8840
N3	1.3786	2.2793		2.3131	1.4539	3.6430	1.0045	2.4449	2.0753	4.3868	2.0811	3.9999	2.1267	3.9898
N4	1.3786	2.2793	2.3131		3.6430	1.4539	2.4449	1.0045	4.3868	2.0753	3.9999	2.0811	3.9898	2.1267
C5	2.4247	2.7375	1.4539	3.6430		4.8481	2.0959	3.8928	1.0882	5.6959	1.0865	5.0045	1.0921	5.1153
C6	2.4247	2.7375	3.6430	1.4539	4.8481		3.8928	2.0959	5.6959	1.0882	5.0045	1.0865	5.1153	1.0921
H7	2.0217	3.0979	1.0045	2.4449	2.0959	3.8928		2.3004	2.3534	4.4266	2.9479	4.3282	2.6034	4.4056
H8	2.0217	3.0979	2.4449	1.0045	3.8928	2.0959	2.3004		4.4266	2.3534	4.3282	2.9479	4.4056	2.6034
H9	3.3201	3.7886	2.0753	4.3868	1.0882	5.6959	2.3534	4.4266		6.4615	1.7695	5.9572	1.7797	5.9617
H10	3.3201	3.7886	4.3868	2.0753	5.6959	1.0882	4.4266	2.3534	6.4615		5.9572	1.7695	5.9617	1.7797
H11	2.6733	2.6099	2.0811	3.9999	1.0865	5.0045	2.9479	4.3282	1.7695	5.9572		5.1348	1.7643	5.0571
H12	2.6733	2.6099	3.9999	2.0811	5.0045	1.0865	4.3282	2.9479	5.9572	1.7695	5.1348		5.0571	1.7643
H13	2.7851	2.8840	2.1267	3.9898	1.0921	5.1153	2.6034	4.4056	1.7797	5.9617	1.7643	5.0571		5.5192
H14	2.7851	2.8840	3.9898	2.1267	5.1153	1.0921	4.4056	2.6034	5.9617	1.7797	5.0571	1.7643	5.5192

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	C5	117.729		C1	N3	H7	115.168
C1	N4	C6	117.729		C1	N4	H8	115.168
O2	C1	N3	122.968		O2	C1	N4	122.968
N3	C1	N4	114.063		N3	C5	H9	108.597
N3	C5	H11	109.158		N3	C5	H13	112.528
N4	C6	H10	108.597		N4	C6	H12	109.158
N4	C6	H14	112.528		C5	N3	H7	115.773
C6	N4	H8	115.773		H9	C5	H11	108.916
H9	C5	H13	109.425		H10	C6	H12	108.916
H10	C6	H14	109.425		H11	C5	H13	108.158
H12	C6	H14	108.158