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	hartrees
Energy at 0K	-525.914309
Energy at 298.15K
HF Energy	-524.515277
Nuclear repulsion energy	337.369490

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.590	0.000
C2	-0.296	-0.898	0.000
O3	0.814	-1.645	0.000
O4	-1.428	-1.298	0.000
F5	-1.001	1.346	0.000
F6	0.814	0.880	1.084
F7	0.814	0.880	-1.084
H8	0.519	-2.566	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5364	2.3494	2.4213	1.3261	1.3365	1.3365	3.1851
C2	1.5364		1.3375	1.2010	2.3524	2.3595	2.3595	1.8567
O3	2.3494	1.3375		2.2685	3.4986	2.7477	2.7477	0.9671
O4	2.4213	1.2010	2.2685		2.6787	3.3083	3.3083	2.3240
F5	1.3261	2.3524	3.4986	2.6787		2.1647	2.1647	4.1974
F6	1.3365	2.3595	2.7477	3.3083	2.1647		2.1685	3.6245
F7	1.3365	2.3595	2.7477	3.3083	2.1647	2.1685		3.6245
H8	3.1851	1.8567	0.9671	2.3240	4.1974	3.6245	3.6245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.476	C1	C2	O4	123.935
C2	C1	F5	110.319	C2	C1	F6	110.238
C2	C1	F7	110.238	C2	O3	H8	106.232
O3	C2	O4	126.589	F5	C1	F6	108.779
F5	C1	F7	108.779	F6	C1	F7	108.439

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

using model chemistry: MP2=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 CF3COOH (trifluoroacetic acid)

using model chemistry: MP2=FULL/6-311G**

States and conformations

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