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/aug-cc-pVTZ

States and conformations

Geometric Data calculated at QCISD/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	1.304
N3	0.000	1.158	-0.667
N4	0.000	-1.158	-0.667
C5	-0.252	2.412	0.027
C6	0.252	-2.412	0.027
H7	-0.416	1.074	-1.578
H8	0.416	-1.074	-1.578
H9	-0.117	3.231	-0.678
H10	0.117	-3.231	-0.678
H11	0.465	2.521	0.837
H12	-0.465	-2.521	0.837
H13	-1.257	2.461	0.453
H14	1.257	-2.461	0.453

Atom - Atom Distances (Å)

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2186	1.3806	1.3806	2.4261	2.4261	2.0230	2.0230	3.3219	3.3219	2.6714	2.6714	2.7875	2.7875
O2	1.2186		2.2853	2.2853	2.7408	2.7408	3.1035	3.1035	3.7920	3.7920	2.6055	2.6055	2.8911	2.8911
N3	1.3806	2.2853		2.3161	1.4552	3.6458	1.0057	2.4463	2.0763	4.3906	2.0819	4.0014	2.1283	3.9910
N4	1.3806	2.2853	2.3161		3.6458	1.4552	2.4463	1.0057	4.3906	2.0763	4.0014	2.0819	3.9910	2.1283
C5	2.4261	2.7408	1.4552	3.6458		4.8508	2.0969	3.8955	1.0888	5.6991	1.0870	5.0037	1.0927	5.1189
C6	2.4261	2.7408	3.6458	1.4552	4.8508		3.8955	2.0969	5.6991	1.0888	5.0037	1.0870	5.1189	1.0927
H7	2.0230	3.1035	1.0057	2.4463	2.0969	3.8955		2.3026	2.3570	4.4299	2.9504	4.3308	2.5995	4.4063
H8	2.0230	3.1035	2.4463	1.0057	3.8955	2.0969	2.3026		4.4299	2.3570	4.3308	2.9504	4.4063	2.5995
H9	3.3219	3.7920	2.0763	4.3906	1.0888	5.6991	2.3570	4.4299		6.4663	1.7713	5.9582	1.7810	5.9633
H10	3.3219	3.7920	4.3906	2.0763	5.6991	1.0888	4.4299	2.3570	6.4663		5.9582	1.7713	5.9633	1.7810
H11	2.6714	2.6055	2.0819	4.0014	1.0870	5.0037	2.9504	4.3308	1.7713	5.9582		5.1268	1.7654	5.0586
H12	2.6714	2.6055	4.0014	2.0819	5.0037	1.0870	4.3308	2.9504	5.9582	1.7713	5.1268		5.0586	1.7654
H13	2.7875	2.8911	2.1283	3.9910	1.0927	5.1189	2.5995	4.4063	1.7810	5.9633	1.7654	5.0586		5.5262
H14	2.7875	2.8911	3.9910	2.1283	5.1189	1.0927	4.4063	2.5995	5.9633	1.7810	5.0586	1.7654	5.5262

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	C5	117.609		C1	N3	H7	115.035
C1	N4	C6	117.609		C1	N4	H8	115.035
O2	C1	N3	122.986		O2	C1	N4	122.986
N3	C1	N4	114.028		N3	C5	H9	108.544
N3	C5	H11	109.097		N3	C5	H13	112.519
N4	C6	H10	108.544		N4	C6	H12	109.097
N4	C6	H14	112.519		C5	N3	H7	115.664
C6	N4	H8	115.664		H9	C5	H11	108.998
H9	C5	H13	109.449		H10	C6	H12	108.998
H10	C6	H14	109.449		H11	C5	H13	108.179
H12	C6	H14	108.179