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	hartrees
Energy at 0K	-526.170175
Energy at 298.15K
HF Energy	-524.576988
Nuclear repulsion energy	336.333914

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	0.593	0.000
C2	-0.298	-0.901	0.000
O3	0.816	-1.653	0.000
O4	-1.434	-1.305	0.000
F5	-1.001	1.351	0.000
F6	0.816	0.885	1.085
F7	0.816	0.885	-1.085
H8	0.521	-2.577	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5429	2.3606	2.4330	1.3276	1.3387	1.3387	3.1990
C2	1.5429		1.3438	1.2060	2.3591	2.3679	2.3679	1.8650
O3	2.3606	1.3438		2.2769	3.5107	2.7600	2.7600	0.9700
O4	2.4330	1.2060	2.2769		2.6905	3.3218	3.3218	2.3323
F5	1.3276	2.3591	3.5107	2.6905		2.1674	2.1674	4.2122
F6	1.3387	2.3679	2.7600	3.3218	2.1674		2.1706	3.6397
F7	1.3387	2.3679	2.7600	3.3218	2.1674	2.1706		3.6397
H8	3.1990	1.8650	0.9700	2.3323	4.2122	3.6397	3.6397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.527	C1	C2	O4	124.059
C2	C1	F5	110.314	C2	C1	F6	110.313
C2	C1	F7	110.313	C2	O3	H8	106.304
O3	C2	O4	126.414	F5	C1	F6	108.757
F5	C1	F7	108.757	F6	C1	F7	108.334

All results from a given calculation for CF₃COOH (trifluoroacetic acid)

using model chemistry: MP4/cc-pVTZ

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 CF3COOH (trifluoroacetic acid)

using model chemistry: MP4/cc-pVTZ

States and conformations

All results from a given calculation for CF₃COOH (trifluoroacetic acid)