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 CH₂ClCCl₃ (1,1,1,2-tetrachloroethane)

using model chemistry: CCSD=FULL/Def2TZVPP

States and conformations

Geometric Data calculated at CCSD=FULL/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.270	0.282	0.000
C2	-1.251	0.367	0.000
Cl3	-2.044	-1.212	0.000
Cl4	0.858	1.960	0.000
Cl5	0.858	-0.542	1.447
Cl6	0.858	-0.542	-1.447
H7	-1.561	0.903	0.888
H8	-1.561	0.903	-0.888

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5241	2.7543	1.7783	1.7657	1.7657	2.1278	2.1278
C2	1.5241		1.7666	2.6433	2.7147	2.7147	1.0827	1.0827
Cl3	2.7543	1.7666		4.2991	3.3109	3.3109	2.3445	2.3445
Cl4	1.7783	2.6433	4.2991		2.8906	2.8906	2.7849	2.7849
Cl5	1.7657	2.7147	3.3109	2.8906		2.8939	2.8724	3.6595
Cl6	1.7657	2.7147	3.3109	2.8906	2.8939		3.6595	2.8724
H7	2.1278	1.0827	2.3445	2.7849	2.8724	3.6595		1.7767
H8	2.1278	1.0827	2.3445	2.7849	3.6595	2.8724	1.7767

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl3	113.442		C1	C2	H7	108.230
C1	C2	H8	108.230		C2	C1	Cl4	106.087
C2	C1	Cl5	110.999		C2	C1	Cl6	110.999
Cl3	C2	H7	108.332		Cl3	C2	H8	108.332
Cl4	C1	Cl5	109.299		Cl4	C1	Cl6	109.299
Cl5	C1	Cl6	110.061		H7	C2	H8	110.269