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	hartrees
Energy at 0K	-525.512671
Energy at 298.15K	-525.515932
HF Energy	-524.375312
Nuclear repulsion energy	336.052668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3846	3621	85.34
2	A'	1908	1797	227.63
3	A'	1488	1401	47.89
4	A'	1334	1256	144.77
5	A'	1271	1197	196.62
6	A'	1178	1109	318.78
7	A'	812	764	4.10
8	A'	669	630	77.55
9	A'	595	560	10.26
10	A'	429	403	0.12
11	A'	398	374	2.42
12	A'	242	228	1.16
13	A"	1275	1200	277.52
14	A"	792	745	39.11
15	A"	612	576	117.51
16	A"	506	476	0.93
17	A"	243	229	0.14
18	A"	34	32	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.590	0.000
C2	-0.295	-0.897	0.000
O3	0.817	-1.650	0.000
O4	-1.432	-1.300	0.000
F5	-1.008	1.352	0.000
F6	0.817	0.880	1.090
F7	0.817	0.880	-1.090
H8	0.533	-2.576	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5355	2.3557	2.4247	1.3345	1.3438	1.3438	3.1973
C2	1.5355		1.3432	1.2060	2.3596	2.3629	2.3629	1.8723
O3	2.3557	1.3432		2.2764	3.5135	2.7544	2.7544	0.9689
O4	2.4247	1.2060	2.2764		2.6857	3.3163	3.3163	2.3433
F5	1.3345	2.3596	3.5135	2.6857		2.1782	2.1782	4.2199
F6	1.3438	2.3629	2.7544	3.3163	2.1782		2.1808	3.6348
F7	1.3438	2.3629	2.7544	3.3163	2.1782	2.1808		3.6348
H8	3.1973	1.8723	0.9689	2.3433	4.2199	3.6348	3.6348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.660	C1	C2	O4	123.928
C2	C1	F5	110.410	C2	C1	F6	110.124
C2	C1	F7	110.124	C2	O3	H8	107.034
O3	C2	O4	126.412	F5	C1	F6	108.834
F5	C1	F7	108.834	F6	C1	F7	108.469

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

using model chemistry: QCISD/6-31G**

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/6-31G**

States and conformations

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