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	hartrees
Energy at 0K	-7795.479308
Energy at 298.15K
HF Energy	-7794.634914
Nuclear repulsion energy	971.576239

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.458
C2	0.000	0.000	1.984
Br3	0.000	1.847	-0.207
Br4	1.600	-0.924	-0.207
Br5	-1.600	-0.924	-0.207
H6	0.000	-1.040	2.348
H7	0.901	0.520	2.348
H8	-0.901	0.520	2.348

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5261	1.9633	1.9633	1.9633	2.1576	2.1576	2.1576
C2	1.5261		2.8657	2.8657	2.8657	1.1022	1.1022	1.1022
Br3	1.9633	2.8657		3.1998	3.1998	3.8557	3.0167	3.0167
Br4	1.9633	2.8657	3.1998		3.1998	3.0167	3.0167	3.8557
Br5	1.9633	2.8657	3.1998	3.1998		3.0167	3.8557	3.0167
H6	2.1576	1.1022	3.8557	3.0167	3.0167		1.8019	1.8019
H7	2.1576	1.1022	3.0167	3.0167	3.8557	1.8019		1.8019
H8	2.1576	1.1022	3.0167	3.8557	3.0167	1.8019	1.8019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.292	C1	C2	H7	109.292
C1	C2	H8	109.292	C2	C1	Br3	109.786
C2	C1	Br4	109.786	C2	C1	Br5	109.786
Br3	C1	Br4	109.154	Br3	C1	Br5	109.154
Br4	C1	Br5	109.155	H6	C2	H7	109.650
H6	C2	H8	109.650	H7	C2	H8	109.650

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

using model chemistry: MP4=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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