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: MP4=FULL/6-311G**

States and conformations

Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.282	0.000
C2	-1.250	0.369	0.000
Cl3	-2.057	-1.213	0.000
Cl4	0.861	1.976	0.000
Cl5	0.861	-0.550	1.460
Cl6	0.861	-0.550	-1.460
H7	-1.561	0.911	0.895
H8	-1.561	0.911	-0.895

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5307	2.7727	1.7916	1.7789	1.7789	2.1394	2.1394
C2	1.5307		1.7757	2.6538	2.7267	2.7267	1.0916	1.0916
Cl3	2.7727	1.7757		4.3230	3.3299	3.3299	2.3576	2.3576
Cl4	1.7916	2.6538	4.3230		2.9176	2.9176	2.7934	2.7934
Cl5	1.7789	2.7267	3.3299	2.9176		2.9200	2.8842	3.6807
Cl6	1.7789	2.7267	3.3299	2.9176	2.9200		3.6807	2.8842
H7	2.1394	1.0916	2.3576	2.7934	2.8842	3.6807		1.7907
H8	2.1394	1.0916	2.3576	2.7934	3.6807	2.8842	1.7907

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl3	113.777		C1	C2	H7	108.176
C1	C2	H8	108.176		C2	C1	Cl4	105.765
C2	C1	Cl5	110.729		C2	C1	Cl6	110.729
Cl3	C2	H7	108.244		Cl3	C2	H8	108.244
Cl4	C1	Cl5	109.598		Cl4	C1	Cl6	109.598
Cl5	C1	Cl6	110.317		H7	C2	H8	110.210