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)=FULL/cc-pVDZ

States and conformations

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.097
O2	0.000	0.000	1.321
N3	0.000	1.164	-0.680
N4	0.000	-1.164	-0.680
C5	-0.308	2.411	0.021
C6	0.308	-2.411	0.021
H7	-0.502	1.049	-1.559
H8	0.502	-1.049	-1.559
H9	-0.141	3.256	-0.668
H10	0.141	-3.256	-0.668
H11	0.373	2.509	0.881
H12	-0.373	-2.509	0.881
H13	-1.347	2.451	0.405
H14	1.347	-2.451	0.405

Atom - Atom Distances (Å)

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2243	1.3994	1.3994	2.4314	2.4314	2.0232	2.0232	3.3472	3.3472	2.6555	2.6555	2.8136	2.8136
O2	1.2243		2.3149	2.3149	2.7559	2.7559	3.1059	3.1059	3.8176	3.8176	2.5750	2.5750	2.9430	2.9430
N3	1.3994	2.3149		2.3283	1.4629	3.6559	1.0190	2.4334	2.0963	4.4221	2.0940	4.0088	2.1556	4.0074
N4	1.3994	2.3149	2.3283		3.6559	1.4629	2.4334	1.0190	4.4221	2.0963	4.0088	2.0940	4.0074	2.1556
C5	2.4314	2.7559	1.4629	3.6559		4.8604	2.0953	3.8885	1.1031	5.7256	1.1009	4.9950	1.1084	5.1497
C6	2.4314	2.7559	3.6559	1.4629	4.8604		3.8885	2.0953	5.7256	1.1031	4.9950	1.1009	5.1497	1.1084
H7	2.0232	3.1059	1.0190	2.4334	2.0953	3.8885		2.3253	2.4074	4.4424	2.9753	4.3163	2.5567	4.4184
H8	2.0232	3.1059	2.4334	1.0190	3.8885	2.0953	2.3253		4.4424	2.4074	4.3163	2.9753	4.4184	2.5567
H9	3.3472	3.8176	2.0963	4.4221	1.1031	5.7256	2.4074	4.4424		6.5174	1.7941	5.9740	1.8035	5.9941
H10	3.3472	3.8176	4.4221	2.0963	5.7256	1.1031	4.4424	2.4074	6.5174		5.9740	1.7941	5.9941	1.8035
H11	2.6555	2.5750	2.0940	4.0088	1.1009	4.9950	2.9753	4.3163	1.7941	5.9740		5.0742	1.7857	5.0775
H12	2.6555	2.5750	4.0088	2.0940	4.9950	1.1009	4.3163	2.9753	5.9740	1.7941	5.0742		5.0775	1.7857
H13	2.8136	2.9430	2.1556	4.0074	1.1084	5.1497	2.5567	4.4184	1.8035	5.9941	1.7857	5.0775		5.5934
H14	2.8136	2.9430	4.0074	2.1556	5.1497	1.1084	4.4184	2.5567	5.9941	1.8035	5.0775	1.7857	5.5934

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	C5	116.285		C1	N3	H7	112.615
C1	N4	C6	116.285		C1	N4	H8	112.615
O2	C1	N3	123.705		O2	C1	N4	123.705
N3	C1	N4	112.591		N3	C5	H9	108.750
N3	C5	H11	108.697		N3	C5	H13	113.206
N4	C6	H10	108.750		N4	C6	H12	108.697
N4	C6	H14	113.206		C5	N3	H7	113.982
C6	N4	H8	113.982		H9	C5	H11	108.979
H9	C5	H13	109.276		H10	C6	H12	108.979
H10	C6	H14	109.276		H11	C5	H13	107.857
H12	C6	H14	107.857