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	hartrees
Energy at 0K	-526.157759
Energy at 298.15K
HF Energy	-524.578717
Nuclear repulsion energy	337.129109

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.593	0.000
C2	-0.296	-0.900	0.000
O3	0.813	-1.653	0.000
O4	-1.428	-1.300	0.000
F5	-0.999	1.349	0.000
F6	0.813	0.884	1.083
F7	0.813	0.884	-1.083
H8	0.521	-2.576	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5424	2.3602	2.4252	1.3240	1.3351	1.3351	3.1986
C2	1.5424		1.3406	1.1998	2.3563	2.3635	2.3635	1.8641
O3	2.3602	1.3406		2.2685	3.5062	2.7577	2.7577	0.9684
O4	2.4252	1.1998	2.2685		2.6829	3.3109	3.3109	2.3290
F5	1.3240	2.3563	3.5062	2.6829		2.1620	2.1620	4.2086
F6	1.3351	2.3635	2.7577	3.3109	2.1620		2.1654	3.6367
F7	1.3351	2.3635	2.7577	3.3109	2.1620	2.1654		3.6367
H8	3.1986	1.8641	0.9684	2.3290	4.2086	3.6367	3.6367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.706	C1	C2	O4	123.882
C2	C1	F5	110.348	C2	C1	F6	110.239
C2	C1	F7	110.239	C2	O3	H8	106.555
O3	C2	O4	126.412	F5	C1	F6	108.793
F5	C1	F7	108.793	F6	C1	F7	108.379

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

using model chemistry: QCISD(T)/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: QCISD(T)/cc-pVTZ

States and conformations

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