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	hartrees
Energy at 0K	-526.411583
Energy at 298.15K	-526.414763
HF Energy	-526.025451
Nuclear repulsion energy	335.297491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3589	106.97
2	A'	1851	1760	281.63
3	A'	1432	1362	48.30
4	A'	1264	1202	97.50
5	A'	1210	1151	278.44
6	A'	1147	1090	304.11
7	A'	793	754	5.27
8	A'	660	628	74.15
9	A'	582	553	8.53
10	A'	419	399	0.06
11	A'	389	370	2.01
12	A'	239	228	1.40
13	A"	1183	1125	313.91
14	A"	781	743	41.15
15	A"	601	572	108.92
16	A"	499	474	1.34
17	A"	244	232	0.07
18	A"	28	26	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.590	0.000
C2	-0.294	-0.906	0.000
O3	0.817	-1.655	0.000
O4	-1.432	-1.306	0.000
F5	-1.010	1.353	0.000
F6	0.817	0.889	1.092
F7	0.817	0.889	-1.092
H8	0.548	-2.589	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5432	2.3608	2.4288	1.3357	1.3478	1.3478	3.2123
C2	1.5432		1.3398	1.2062	2.3698	2.3763	2.3763	1.8820
O3	2.3608	1.3398		2.2756	3.5195	2.7680	2.7680	0.9720
O4	2.4288	1.2062	2.2756		2.6927	3.3267	3.3267	2.3590
F5	1.3357	2.3698	3.5195	2.6927		2.1789	2.1789	4.2390
F6	1.3478	2.3763	2.7680	3.3267	2.1789		2.1844	3.6549
F7	1.3478	2.3763	2.7680	3.3267	2.1789	2.1844		3.6549
H8	3.2123	1.8820	0.9720	2.3590	4.2390	3.6549	3.6549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.741	C1	C2	O4	123.642
C2	C1	F5	110.602	C2	C1	F6	110.383
C2	C1	F7	110.383	C2	O3	H8	107.935
O3	C2	O4	126.617	F5	C1	F6	108.571
F5	C1	F7	108.571	F6	C1	F7	108.263

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31+G**

States and conformations

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