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: CCSD(T)=FULL/TZVP

States and conformations

Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.093
O2	0.000	0.000	1.313
N3	0.000	1.161	-0.672
N4	0.000	-1.161	-0.672
C5	-0.299	2.410	0.023
C6	0.299	-2.410	0.023
H7	-0.462	1.059	-1.564
H8	0.462	-1.059	-1.564
H9	-0.155	3.236	-0.675
H10	0.155	-3.236	-0.675
H11	0.390	2.524	0.857
H12	-0.390	-2.524	0.857
H13	-1.321	2.438	0.415
H14	1.321	-2.438	0.415

Atom - Atom Distances (Å)

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2205	1.3899	1.3899	2.4298	2.4298	2.0200	2.0200	3.3293	3.3293	2.6658	2.6658	2.7920	2.7920
O2	1.2205		2.2994	2.2994	2.7504	2.7504	3.1009	3.1009	3.8010	3.8010	2.5943	2.5943	2.9150	2.9150
N3	1.3899	2.2994		2.3217	1.4604	3.6502	1.0106	2.4366	2.0807	4.3994	2.0850	4.0083	2.1352	3.9851
N4	1.3899	2.2994	2.3217		3.6502	1.4604	2.4366	1.0106	4.3994	2.0807	4.0083	2.0850	3.9851	2.1352
C5	2.4298	2.7504	1.4604	3.6502		4.8575	2.0909	3.8900	1.0906	5.7071	1.0884	5.0050	1.0951	5.1273
C6	2.4298	2.7504	3.6502	1.4604	4.8575		3.8900	2.0909	5.7071	1.0906	5.0050	1.0884	5.1273	1.0951
H7	2.0200	3.1009	1.0106	2.4366	2.0909	3.8900		2.3105	2.3718	4.4288	2.9559	4.3248	2.5614	4.3965
H8	2.0200	3.1009	2.4366	1.0106	3.8900	2.0909	2.3105		4.4288	2.3718	4.3248	2.9559	4.3965	2.5614
H9	3.3293	3.8010	2.0807	4.3994	1.0906	5.7071	2.3718	4.4288		6.4790	1.7751	5.9647	1.7850	5.9635
H10	3.3293	3.8010	4.3994	2.0807	5.7071	1.0906	4.4288	2.3718	6.4790		5.9647	1.7751	5.9635	1.7850
H11	2.6658	2.5943	2.0850	4.0083	1.0884	5.0050	2.9559	4.3248	1.7751	5.9647		5.1077	1.7694	5.0681
H12	2.6658	2.5943	4.0083	2.0850	5.0050	1.0884	4.3248	2.9559	5.9647	1.7751	5.1077		5.0681	1.7694
H13	2.7920	2.9150	2.1352	3.9851	1.0951	5.1273	2.5614	4.3965	1.7850	5.9635	1.7694	5.0681		5.5465
H14	2.7920	2.9150	3.9851	2.1352	5.1273	1.0951	4.3965	2.5614	5.9635	1.7850	5.0681	1.7694	5.5465

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	C5	116.942		C1	N3	H7	113.665
C1	N4	C6	116.942		C1	N4	H8	113.665
O2	C1	N3	123.363		O2	C1	N4	123.363
N3	C1	N4	113.273		N3	C5	H9	108.437
N3	C5	H11	108.905		N3	C5	H13	112.565
N4	C6	H10	108.437		N4	C6	H12	108.905
N4	C6	H14	112.565		C5	N3	H7	114.375
C6	N4	H8	114.375		H9	C5	H11	109.109
H9	C5	H13	109.508		H10	C6	H12	109.109
H10	C6	H14	109.508		H11	C5	H13	108.266
H12	C6	H14	108.266