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: QCISD(T)/aug-cc-pVDZ

States and conformations

Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.083
O2	0.000	0.000	1.317
N3	0.000	1.171	-0.682
N4	0.000	-1.171	-0.682
C5	-0.268	2.427	0.033
C6	0.268	-2.427	0.033
H7	-0.470	1.077	-1.579
H8	0.470	-1.077	-1.579
H9	-0.157	3.261	-0.680
H10	0.157	-3.261	-0.680
H11	0.471	2.541	0.840
H12	-0.471	-2.541	0.840
H13	-1.279	2.453	0.482
H14	1.279	-2.453	0.482

Atom - Atom Distances (Å)

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2343	1.3981	1.3981	2.4425	2.4425	2.0350	2.0350	3.3529	3.3529	2.6931	2.6931	2.7951	2.7951
O2	1.2343		2.3164	2.3164	2.7591	2.7591	3.1252	3.1252	3.8273	3.8273	2.6280	2.6280	2.8899	2.8899
N3	1.3981	2.3164		2.3410	1.4702	3.6778	1.0171	2.4649	2.0967	4.4346	2.1017	4.0391	2.1529	4.0149
N4	1.3981	2.3164	2.3410		3.6778	1.4702	2.4649	1.0171	4.4346	2.0967	4.0391	2.1017	4.0149	2.1529
C5	2.4425	2.7591	1.4702	3.6778		4.8839	2.1123	3.9268	1.1026	5.7487	1.1008	5.0375	1.1067	5.1392
C6	2.4425	2.7591	3.6778	1.4702	4.8839		3.9268	2.1123	5.7487	1.1026	5.0375	1.1008	5.1392	1.1067
H7	2.0350	3.1252	1.0171	2.4649	2.1123	3.9268		2.3497	2.3831	4.4743	2.9804	4.3520	2.6067	4.4457
H8	2.0350	3.1252	2.4649	1.0171	3.9268	2.1123	2.3497		4.4743	2.3831	4.3520	2.9804	4.4457	2.6067
H9	3.3529	3.8273	2.0967	4.4346	1.1026	5.7487	2.3831	4.4743		6.5301	1.7955	6.0063	1.8062	6.0053
H10	3.3529	3.8273	4.4346	2.0967	5.7487	1.1026	4.4743	2.3831	6.5301		6.0063	1.7955	6.0053	1.8062
H11	2.6931	2.6280	2.1017	4.0391	1.1008	5.0375	2.9804	4.3520	1.7955	6.0063		5.1687	1.7892	5.0715
H12	2.6931	2.6280	4.0391	2.1017	5.0375	1.1008	4.3520	2.9804	6.0063	1.7955	5.1687		5.0715	1.7892
H13	2.7951	2.8899	2.1529	4.0149	1.1067	5.1392	2.6067	4.4457	1.8062	6.0053	1.7892	5.0715		5.5330
H14	2.7951	2.8899	4.0149	2.1529	5.1392	1.1067	4.4457	2.6067	6.0053	1.8062	5.0715	1.7892	5.5330

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	C5	116.734		C1	N3	H7	113.900
C1	N4	C6	116.734		C1	N4	H8	113.900
O2	C1	N3	123.152		O2	C1	N4	123.152
N3	C1	N4	113.696		N3	C5	H9	108.313
N3	C5	H11	108.807		N3	C5	H13	112.556
N4	C6	H10	108.313		N4	C6	H12	108.807
N4	C6	H14	112.556		C5	N3	H7	115.037
C6	N4	H8	115.037		H9	C5	H11	109.150
H9	C5	H13	109.676		H10	C6	H12	109.150
H10	C6	H14	109.676		H11	C5	H13	108.289
H12	C6	H14	108.289