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	hartrees
Energy at 0K	-525.559919
Energy at 298.15K
HF Energy	-524.390400
Nuclear repulsion energy	335.122916

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.587	0.000
C2	-0.297	-0.902	0.000
O3	0.820	-1.647	0.000
O4	-1.440	-1.303	0.000
F5	-1.008	1.357	0.000
F6	0.820	0.881	1.094
F7	0.820	0.881	-1.094
H8	0.548	-2.582	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5373	2.3518	2.4295	1.3385	1.3499	1.3499	3.2020
C2	1.5373		1.3429	1.2118	2.3682	2.3713	2.3713	1.8803
O3	2.3518	1.3429		2.2865	3.5171	2.7551	2.7551	0.9729
O4	2.4295	1.2118	2.2865		2.6947	3.3280	3.3280	2.3641
F5	1.3385	2.3682	3.5171	2.6947		2.1834	2.1834	4.2350
F6	1.3499	2.3713	2.7551	3.3280	2.1834		2.1889	3.6416
F7	1.3499	2.3713	2.7551	3.3280	2.1834	2.1889		3.6416
H8	3.2020	1.8803	0.9729	2.3641	4.2350	3.6416	3.6416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.292	C1	C2	O4	123.765
C2	C1	F5	110.683	C2	C1	F6	110.267
C2	C1	F7	110.267	C2	O3	H8	107.499
O3	C2	O4	126.943	F5	C1	F6	108.613
F5	C1	F7	108.613	F6	C1	F7	108.336

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

using model chemistry: MP2=FULL/6-31+G**

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: MP2=FULL/6-31+G**

States and conformations

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