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	hartrees
Energy at 0K	-526.368646
Energy at 298.15K	-526.371851
HF Energy	-525.999344
Nuclear repulsion energy	336.088837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3784	85.19
2	A'	1875	1875	232.89
3	A'	1456	1456	37.03
4	A'	1303	1303	133.89
5	A'	1244	1244	213.41
6	A'	1161	1161	308.56
7	A'	803	803	3.97
8	A'	664	664	74.77
9	A'	589	589	9.24
10	A'	424	424	0.05
11	A'	392	392	2.20
12	A'	238	238	1.28
13	A"	1238	1238	278.02
14	A"	787	787	42.69
15	A"	618	618	106.01
16	A"	501	501	0.79
17	A"	239	239	0.06
18	A"	26	26	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	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	-1.010	1.349	0.000
F6	0.817	0.884	1.090
F7	0.817	0.884	-1.090
H8	0.529	-2.578	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5372	2.3574	2.4262	1.3331	1.3434	1.3434	3.2002
C2	1.5372		1.3412	1.2058	2.3581	2.3652	2.3652	1.8709
O3	2.3574	1.3412		2.2731	3.5115	2.7585	2.7585	0.9713
O4	2.4262	1.2058	2.2731		2.6841	3.3184	3.3184	2.3377
F5	1.3331	2.3581	3.5115	2.6841		2.1768	2.1768	4.2178
F6	1.3434	2.3652	2.7585	3.3184	2.1768		2.1792	3.6408
F7	1.3434	2.3652	2.7585	3.3184	2.1768	2.1792		3.6408
H8	3.2002	1.8709	0.9713	2.3377	4.2178	3.6408	3.6408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.781	C1	C2	O4	123.936
C2	C1	F5	110.282	C2	C1	F6	110.210
C2	C1	F7	110.210	C2	O3	H8	106.914
O3	C2	O4	126.282	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	0.477
3	O	-0.473
4	O	-0.413
5	F	-0.254
6	F	-0.264
7	F	-0.264
8	H	0.348

	x	y	z	Total
	0.990	-1.827	0.000	2.078
CHELPG
AIM
ESP

	x	y	z
x	4.624	-0.026	0.000
y	-0.026	4.392	0.000
z	0.000	0.000	2.980

<r²>	166.847
(<r²>)^1/2	12.917

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)