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	hartrees
Energy at 0K	-526.270756
Energy at 298.15K	-526.273961
HF Energy	-526.270756
Nuclear repulsion energy	337.464083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3743	3557	84.01
2	A'	1928	1832	267.37
3	A'	1469	1396	36.46
4	A'	1323	1257	155.58
5	A'	1255	1192	200.21
6	A'	1187	1128	303.91
7	A'	816	775	4.05
8	A'	672	638	79.23
9	A'	593	563	9.55
10	A'	427	406	0.03
11	A'	393	374	2.22
12	A'	235	223	1.32
13	A"	1259	1197	280.61
14	A"	799	759	45.38
15	A"	625	594	106.76
16	A"	506	481	0.89
17	A"	236	224	0.03
18	A"	23	22	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.593	0.000
C2	-0.290	-0.898	0.000
O3	0.812	-1.647	0.000
O4	-1.420	-1.300	0.000
F5	-1.007	1.340	0.000
F6	0.812	0.885	1.084
F7	0.812	0.885	-1.084
H8	0.523	-2.577	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5384	2.3548	2.4203	1.3252	1.3358	1.3358	3.1996
C2	1.5384		1.3328	1.1990	2.3504	2.3597	2.3597	1.8651
O3	2.3548	1.3328		2.2586	3.4979	2.7544	2.7544	0.9733
O4	2.4203	1.1990	2.2586		2.6729	3.3061	3.3061	2.3242
F5	1.3252	2.3504	3.4979	2.6729		2.1657	2.1657	4.2052
F6	1.3358	2.3597	2.7544	3.3061	2.1657		2.1675	3.6387
F7	1.3358	2.3597	2.7544	3.3061	2.1657	2.1675		3.6387
H8	3.1996	1.8651	0.9733	2.3242	4.2052	3.6387	3.6387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.990	C1	C2	O4	123.823
C2	C1	F5	110.105	C2	C1	F6	110.171
C2	C1	F7	110.171	C2	O3	H8	106.914
O3	C2	O4	126.187	F5	C1	F6	108.953
F5	C1	F7	108.953	F6	C1	F7	108.449

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	0.811
2	C	0.477
3	O	-0.558
4	O	-0.425
5	F	-0.243
6	F	-0.253
7	F	-0.253
8	H	0.444

	x	y	z	Total
	1.052	-1.786	0.000	2.073
CHELPG
AIM
ESP

	x	y	z
x	4.552	-0.007	0.000
y	-0.007	4.380	0.000
z	0.000	0.000	2.968

<r²>	165.652
(<r²>)^1/2	12.871

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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