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	hartrees
Energy at 0K	-7796.492328
Energy at 298.15K
HF Energy	-7794.585426
Nuclear repulsion energy	971.833632

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.448
C2	0.000	0.000	1.970
Br3	0.000	1.849	-0.205
Br4	1.602	-0.925	-0.205
Br5	-1.602	-0.925	-0.205
H6	0.000	-1.032	2.335
H7	0.894	0.516	2.335
H8	-0.894	0.516	2.335

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5225	1.9612	1.9612	1.9612	2.1513	2.1513	2.1513
C2	1.5225		2.8551	2.8551	2.8551	1.0948	1.0948	1.0948
Br3	1.9612	2.8551		3.2033	3.2033	3.8414	3.0049	3.0049
Br4	1.9612	2.8551	3.2033		3.2033	3.0049	3.0049	3.8414
Br5	1.9612	2.8551	3.2033	3.2033		3.0049	3.8414	3.0049
H6	2.1513	1.0948	3.8414	3.0049	3.0049		1.7878	1.7878
H7	2.1513	1.0948	3.0049	3.0049	3.8414	1.7878		1.7878
H8	2.1513	1.0948	3.0049	3.8414	3.0049	1.7878	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.477	C1	C2	H7	109.477
C1	C2	H8	109.477	C2	C1	Br3	109.437
C2	C1	Br4	109.437	C2	C1	Br5	109.437
Br3	C1	Br4	109.506	Br3	C1	Br5	109.506
Br4	C1	Br5	109.506	H6	C2	H7	109.465
H6	C2	H8	109.465	H7	C2	H8	109.465

All results from a given calculation for CH₃CBr₃ (1,1,1-tribromoethane)

using model chemistry: MP4=FULL/6-311G**

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 CH3CBr3 (1,1,1-tribromoethane)

using model chemistry: MP4=FULL/6-311G**

States and conformations

All results from a given calculation for CH₃CBr₃ (1,1,1-tribromoethane)