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	hartrees
Energy at 0K	-526.356512
Energy at 298.15K	-526.359753
HF Energy	-526.356512
Nuclear repulsion energy	337.445846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3611	95.00
2	A'	1918	1845	280.49
3	A'	1460	1405	42.10
4	A'	1300	1250	150.43
5	A'	1240	1193	231.04
6	A'	1178	1133	307.28
7	A'	809	778	4.91
8	A'	673	647	77.66
9	A'	592	569	8.88
10	A'	427	411	0.07
11	A'	392	377	1.92
12	A'	233	224	1.38
13	A"	1230	1183	308.27
14	A"	802	771	41.72
15	A"	616	593	94.95
16	A"	508	489	1.14
17	A"	238	229	0.05
18	A"	26	25	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.590	0.000
C2	-0.290	-0.901	0.000
O3	0.812	-1.649	0.000
O4	-1.418	-1.300	0.000
F5	-1.007	1.339	0.000
F6	0.812	0.888	1.083
F7	0.812	0.888	-1.083
H8	0.518	-2.577	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5373	2.3534	2.4159	1.3260	1.3372	1.3372	3.1956
C2	1.5373		1.3316	1.1974	2.3524	2.3635	2.3635	1.8602
O3	2.3534	1.3316		2.2573	3.4986	2.7585	2.7585	0.9729
O4	2.4159	1.1974	2.2573		2.6716	3.3069	3.3069	2.3191
F5	1.3260	2.3524	3.4986	2.6716		2.1648	2.1648	4.2026
F6	1.3372	2.3635	2.7585	3.3069	2.1648		2.1660	3.6417
F7	1.3372	2.3635	2.7585	3.3069	2.1648	2.1660		3.6417
H8	3.1956	1.8602	0.9729	2.3191	4.2026	3.6417	3.6417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.029	C1	C2	O4	123.651
C2	C1	F5	110.273	C2	C1	F6	110.422
C2	C1	F7	110.422	C2	O3	H8	106.613
O3	C2	O4	126.320	F5	C1	F6	108.749
F5	C1	F7	108.749	F6	C1	F7	108.168

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

using model chemistry: HSEh1PBE/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	0.527
2	C	0.119
3	O	-0.155
4	O	-0.208
5	F	-0.142
6	F	-0.159
7	F	-0.159
8	H	0.177

	x	y	z	Total
	1.022	-1.899	0.000	2.156
CHELPG
AIM
ESP

	x	y	z
x	4.417	-0.028	0.000
y	-0.028	4.268	0.000
z	0.000	0.000	2.885

<r²>	165.872
(<r²>)^1/2	12.879

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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