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	hartrees
Energy at 0K	-1419.301396
Energy at 298.15K
HF Energy	-1419.301396
Nuclear repulsion energy	262.143657

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.464
H2	0.000	0.000	1.511
Cl3	0.000	1.589	-0.084
Cl4	1.376	-0.795	-0.084
Cl5	-1.376	-0.795	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0466	1.6812	1.6812	1.6812
H2	1.0466		2.2517	2.2517	2.2517
Cl3	1.6812	2.2517		2.7526	2.7526
Cl4	1.6812	2.2517	2.7526		2.7526
Cl5	1.6812	2.2517	2.7526	2.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	Cl3	109.043	D2	C1	Cl4	109.043
D2	C1	Cl5	109.043	Cl3	C1	Cl4	109.896
Cl3	C1	Cl5	109.896	Cl4	C1	Cl5	109.896

All results from a given calculation for CDCl₃ (trichloromethane-d)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

	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 CDCl3 (trichloromethane-d)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for CDCl₃ (trichloromethane-d)