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	hartrees
Energy at 0K	-526.361320
Energy at 298.15K	-526.364509
HF Energy	-525.993320
Nuclear repulsion energy	336.030569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3510	84.16
2	A'	1876	1781	233.66
3	A'	1458	1384	35.11
4	A'	1305	1238	113.06
5	A'	1248	1185	234.29
6	A'	1164	1105	310.31
7	A'	803	762	3.88
8	A'	664	630	75.02
9	A'	589	559	9.21
10	A'	424	403	0.05
11	A'	393	373	2.20
12	A'	238	226	1.25
13	A"	1238	1175	278.55
14	A"	788	748	44.79
15	A"	623	591	107.53
16	A"	502	476	0.65
17	A"	239	227	0.06
18	A"	24	23	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.591	0.000
C2	-0.294	-0.898	0.000
O3	0.817	-1.651	0.000
O4	-1.430	-1.302	0.000
F5	-1.009	1.349	0.000
F6	0.817	0.884	1.090
F7	0.817	0.884	-1.090
H8	0.526	-2.583	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5371	2.3579	2.4267	1.3331	1.3433	1.3433	3.2047
C2	1.5371		1.3421	1.2058	2.3576	2.3653	2.3653	1.8745
O3	2.3579	1.3421		2.2736	3.5119	2.7590	2.7590	0.9766
O4	2.4267	1.2058	2.2736		2.6844	3.3188	3.3188	2.3381
F5	1.3331	2.3576	3.5119	2.6844		2.1767	2.1767	4.2212
F6	1.3433	2.3653	2.7590	3.3188	2.1767		2.1791	3.6458
F7	1.3433	2.3653	2.7590	3.3188	2.1767	2.1791		3.6458
H8	3.2047	1.8745	0.9766	2.3381	4.2212	3.6458	3.6458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.768	C1	C2	O4	123.985
C2	C1	F5	110.253	C2	C1	F6	110.224
C2	C1	F7	110.224	C2	O3	H8	106.824
O3	C2	O4	126.247	F5	C1	F6	108.843
F5	C1	F7	108.843	F6	C1	F7	108.407

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

using model chemistry: B2PLYP/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	0.843
2	C	0.471
3	O	-0.562
4	O	-0.411
5	F	-0.254
6	F	-0.264
7	F	-0.264
8	H	0.441

	x	y	z	Total
	0.970	-1.840	0.000	2.080
CHELPG
AIM
ESP

	x	y	z
x	4.622	-0.025	0.000
y	-0.025	4.387	0.000
z	0.000	0.000	2.971

<r²>	166.898
(<r²>)^1/2	12.919

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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