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	hartrees
Energy at 0K	-518.760448
Energy at 298.15K	-518.762783
HF Energy	-518.656091
Nuclear repulsion energy	320.848049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3763	3763	15.09
2	A'	1846	1846	54.53
3	A'	1492	1492	6.29
4	A'	1351	1351	64.50
5	A'	1228	1228	78.12
6	A'	1130	1130	154.24
7	A'	760	760	1.64
8	A'	589	589	53.55
9	A'	530	530	12.43
10	A'	376	376	0.28
11	A'	330	330	1.86
12	A'	171	171	0.26
13	A"	1319	1319	109.50
14	A"	677	677	13.29
15	A"	615	615	66.99
16	A"	442	442	0.64
17	A"	203	203	0.01
18	A"	16	16	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	0.630	0.000
C2	-0.325	-0.945	0.000
O3	0.855	-1.725	0.000
O4	-1.486	-1.411	0.000
F5	-1.051	1.420	0.000
F6	0.855	0.938	1.133
F7	0.855	0.938	-1.133
H8	0.488	-2.681	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.6306	2.4737	2.5839	1.3941	1.3966	1.3966	3.3340
C2	1.6306		1.4140	1.2519	2.4736	2.4934	2.4934	1.9169
O3	2.4737	1.4140		2.3620	3.6771	2.8934	2.8934	1.0240
O4	2.5839	1.2519	2.3620		2.8642	3.5044	3.5044	2.3472
F5	1.3941	2.4736	3.6771	2.8642		2.2689	2.2689	4.3799
F6	1.3966	2.4934	2.8934	3.5044	2.2689		2.2653	3.8094
F7	1.3966	2.4934	2.8934	3.5044	2.2689	2.2653		3.8094
H8	3.3340	1.9169	1.0240	2.3472	4.3799	3.8094	3.8094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.471	C1	C2	O4	126.891
C2	C1	F5	109.485	C2	C1	F6	110.674
C2	C1	F7	110.674	C2	O3	H8	102.491
O3	C2	O4	124.637	F5	C1	F6	108.786
F5	C1	F7	108.786	F6	C1	F7	108.388

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

using model chemistry: B2PLYP=FULL/STO-3G

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/STO-3G

States and conformations

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