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 C₃Cl₃N₃ (1,3,5-Triazine, 2,4,6-trichloro-)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.281	0.000
C2	1.110	-0.641	0.000
C3	-1.110	-0.641	0.000
N4	0.000	-1.380	0.000
N5	-1.195	0.690	0.000
N6	1.195	0.690	0.000
Cl7	0.000	3.002	0.000
Cl8	2.599	-1.501	0.000
Cl9	-2.599	-1.501	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2191	2.2191	2.6609	1.3332	1.3332	1.7203	3.8074	3.8074
C2	2.2191		2.2191	1.3332	2.6609	1.3332	3.8074	1.7203	3.8074
C3	2.2191	2.2191		1.3332	1.3332	2.6609	3.8074	3.8074	1.7203
N4	2.6609	1.3332	1.3332		2.3896	2.3896	4.3812	2.6022	2.6022
N5	1.3332	2.6609	1.3332	2.3896		2.3896	2.6022	4.3812	2.6022
N6	1.3332	1.3332	2.6609	2.3896	2.3896		2.6022	2.6022	4.3812
Cl7	1.7203	3.8074	3.8074	4.3812	2.6022	2.6022		5.1988	5.1988
Cl8	3.8074	1.7203	3.8074	2.6022	4.3812	2.6022	5.1988		5.1988
Cl9	3.8074	3.8074	1.7203	2.6022	2.6022	4.3812	5.1988	5.1988

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N5	C3	112.669		C1	N6	C2	112.669
C2	N4	C3	112.669		N4	C2	N5	63.666
N4	C2	N6	127.331		N4	C2	Cl8	116.334
N4	C3	Cl9	116.334		N5	C1	N6	127.331
N5	C1	Cl7	116.334		N5	C3	Cl9	116.334
N6	C1	Cl7	116.334		N6	C2	Cl8	116.334