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	hartrees
Energy at 0K	-526.432918
Energy at 298.15K	-526.436021
HF Energy	-526.432918
Nuclear repulsion energy	330.978437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3496	77.35
2	A'	1796	1720	215.29
3	A'	1429	1368	31.67
4	A'	1249	1197	93.18
5	A'	1196	1145	220.07
6	A'	1109	1062	294.56
7	A'	767	735	8.96
8	A'	639	612	73.53
9	A'	564	540	13.98
10	A'	408	390	0.44
11	A'	387	370	2.38
12	A'	237	227	1.30
13	A"	1184	1134	260.76
14	A"	762	730	40.56
15	A"	611	585	167.46
16	A"	472	453	0.01
17	A"	237	227	0.01
18	A"	35	34	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.083	0.579	0.000
C2	-0.294	-0.898	0.000
O3	0.830	-1.654	0.000
O4	-1.442	-1.317	0.000
F5	-1.046	1.358	0.000
F6	0.830	0.893	1.117
F7	0.830	0.893	-1.117
H8	0.627	-2.613	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5249	2.3550	2.4334	1.3710	1.3805	1.3805	3.2382
C2	1.5249		1.3544	1.2222	2.3781	2.3920	2.3920	1.9460
O3	2.3550	1.3544		2.2972	3.5482	2.7816	2.7816	0.9802
O4	2.4334	1.2222	2.2972		2.7040	3.3611	3.3611	2.4411
F5	1.3710	2.3781	3.5482	2.7040		2.2323	2.2323	4.3085
F6	1.3805	2.3920	2.7816	3.3611	2.2323		2.2349	3.6855
F7	1.3805	2.3920	2.7816	3.3611	2.2323	2.2349		3.6855
H8	3.2382	1.9460	0.9802	2.4411	4.3085	3.6855	3.6855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.612	C1	C2	O4	124.332
C2	C1	F5	110.302	C2	C1	F6	110.739
C2	C1	F7	110.739	C2	O3	H8	111.926
O3	C2	O4	126.055	F5	C1	F6	108.446
F5	C1	F7	108.446	F6	C1	F7	108.089

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

using model chemistry: B3PW91/6-31G

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	0.791
2	C	0.441
3	O	-0.536
4	O	-0.350
5	F	-0.257
6	F	-0.259
7	F	-0.259
8	H	0.427

	x	y	z	Total
	0.913	-2.503	0.000	2.665
CHELPG
AIM
ESP

	x	y	z
x	4.628	-0.068	0.000
y	-0.068	3.986	0.000
z	0.000	0.000	2.693

<r²>	171.277
(<r²>)^1/2	13.087

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

using model chemistry: B3PW91/6-31G

States and conformations

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