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	hartrees
Energy at 0K	-524.276679
Energy at 298.15K	-524.280036
HF Energy	-524.276679
Nuclear repulsion energy	333.983755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4025	3625	177.80
2	A'	1952	1757	357.46
3	A'	1530	1377	77.32
4	A'	1320	1188	78.09
5	A'	1275	1148	334.24
6	A'	1186	1067	351.58
7	A'	814	733	14.91
8	A'	679	611	103.62
9	A'	603	543	20.34
10	A'	435	392	1.57
11	A'	407	366	3.72
12	A'	251	226	1.63
13	A"	1256	1130	305.68
14	A"	832	749	55.64
15	A"	595	536	241.14
16	A"	504	453	0.88
17	A"	264	238	0.26
18	A"	52	47	2.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.079	0.578	0.000
C2	-0.294	-0.908	0.000
O3	0.817	-1.651	0.000
O4	-1.426	-1.309	0.000
F5	-1.026	1.362	0.000
F6	0.817	0.889	1.103
F7	0.817	0.889	-1.103
H8	0.693	-2.600	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5318	2.3479	2.4132	1.3553	1.3632	1.3632	3.2368
C2	1.5318		1.3366	1.2005	2.3849	2.3836	2.3836	1.9594
O3	2.3479	1.3366		2.2683	3.5321	2.7700	2.7700	0.9571
O4	2.4132	1.2005	2.2683		2.7004	3.3284	3.3284	2.4813
F5	1.3553	2.3849	3.5321	2.7004		2.1993	2.1993	4.3192
F6	1.3632	2.3836	2.7700	3.3284	2.1993		2.2062	3.6622
F7	1.3632	2.3836	2.7700	3.3284	2.1993	2.2062		3.6622
H8	3.2368	1.9594	0.9571	2.4813	4.3192	3.6622	3.6622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.689	C1	C2	O4	123.619
C2	C1	F5	111.245	C2	C1	F6	110.717
C2	C1	F7	110.717	C2	O3	H8	116.373
O3	C2	O4	126.693	F5	C1	F6	107.999
F5	C1	F7	107.999	F6	C1	F7	108.039

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

using model chemistry: HF/SDD

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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Number	Element	Mulliken
1	C	0.780
2	C	0.460
3	O	-0.579
4	O	-0.312
5	F	-0.265
6	F	-0.277
7	F	-0.277
8	H	0.472

	x	y	z	Total
	1.014	-2.925	0.000	3.095
CHELPG
AIM
ESP

	x	y	z
x	4.412	0.074	0.000
y	0.074	3.594	0.000
z	0.000	0.000	2.661

<r²>	170.424
(<r²>)^1/2	13.055

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

using model chemistry: HF/SDD

States and conformations

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