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	hartrees
Energy at 0K	-526.314712
Energy at 298.15K	-526.317744
HF Energy	-526.314712
Nuclear repulsion energy	333.345702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3551	57.58
2	A'	1817	1807	236.16
3	A'	1374	1366	23.64
4	A'	1224	1217	85.94
5	A'	1168	1162	261.20
6	A'	1108	1101	280.68
7	A'	764	759	4.88
8	A'	639	635	66.99
9	A'	560	557	7.21
10	A'	404	402	0.07
11	A'	374	372	1.61
12	A'	223	221	1.28
13	A"	1146	1139	288.08
14	A"	760	755	41.40
15	A"	607	603	75.53
16	A"	485	482	0.85
17	A"	226	224	0.01
18	A"	19	19	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.594	0.000
C2	-0.295	-0.909	0.000
O3	0.823	-1.665	0.000
O4	-1.437	-1.317	0.000
F5	-1.020	1.354	0.000
F6	0.823	0.898	1.098
F7	0.823	0.898	-1.098
H8	0.508	-2.599	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5504	2.3752	2.4442	1.3438	1.3560	1.3560	3.2201
C2	1.5504		1.3505	1.2119	2.3758	2.3916	2.3916	1.8717
O3	2.3752	1.3505		2.2866	3.5372	2.7878	2.7878	0.9858
O4	2.4442	1.2119	2.2866		2.7032	3.3492	3.3492	2.3293
F5	1.3438	2.3758	3.5372	2.7032		2.1937	2.1937	4.2381
F6	1.3560	2.3916	2.7878	3.3492	2.1937		2.1958	3.6785
F7	1.3560	2.3916	2.7878	3.3492	2.1937	2.1958		3.6785
H8	3.2201	1.8717	0.9858	2.3293	4.2381	3.6785	3.6785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.736	C1	C2	O4	124.007
C2	C1	F5	110.142	C2	C1	F6	110.572
C2	C1	F7	110.572	C2	O3	H8	105.410
O3	C2	O4	126.256	F5	C1	F6	108.683
F5	C1	F7	108.683	F6	C1	F7	108.126

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.427
2	C	0.075
3	O	-0.121
4	O	-0.175
5	F	-0.113
6	F	-0.129
7	F	-0.129
8	H	0.165

	x	y	z	Total
	0.975	-1.818	0.000	2.063
CHELPG
AIM
ESP

	x	y	z
x	4.674	-0.056	0.000
y	-0.056	4.687	0.000
z	0.000	0.000	3.033

<r²>	169.217
(<r²>)^1/2	13.008

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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