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	hartrees
Energy at 0K	-523.369032
Energy at 298.15K	-523.372128
HF Energy	-523.104806
Nuclear repulsion energy	332.122378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3505	49.60
2	A'	1779	1779	155.36
3	A'	1416	1416	21.54
4	A'	1298	1298	134.57
5	A'	1226	1226	170.22
6	A'	1092	1092	278.67
7	A'	763	763	2.39
8	A'	638	638	67.06
9	A'	572	572	18.99
10	A'	415	415	0.20
11	A'	380	380	2.29
12	A'	224	224	1.26
13	A"	1258	1258	236.78
14	A"	767	767	27.07
15	A"	616	616	156.32
16	A"	485	485	0.17
17	A"	230	230	0.05
18	A"	32	32	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.583	0.000
C2	-0.310	-0.887	0.000
O3	0.834	-1.635	0.000
O4	-1.454	-1.319	0.000
F5	-1.037	1.351	0.000
F6	0.834	0.883	1.107
F7	0.834	0.883	-1.107
H8	0.602	-2.603	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5236	2.3402	2.4485	1.3629	1.3683	1.3683	3.2274
C2	1.5236		1.3673	1.2221	2.3539	2.3814	2.3814	1.9433
O3	2.3402	1.3673		2.3101	3.5246	2.7508	2.7508	0.9956
O4	2.4485	1.2221	2.3101		2.7025	3.3630	3.3630	2.4243
F5	1.3629	2.3539	3.5246	2.7025		2.2244	2.2244	4.2810
F6	1.3683	2.3814	2.7508	3.3630	2.2244		2.2140	3.6653
F7	1.3683	2.3814	2.7508	3.3630	2.2244	2.2140		3.6653
H8	3.2274	1.9433	0.9956	2.4243	4.2810	3.6653	3.6653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.973	C1	C2	O4	125.836
C2	C1	F5	109.148	C2	C1	F6	110.758
C2	C1	F7	110.758	C2	O3	H8	109.650
O3	C2	O4	126.191	F5	C1	F6	109.066
F5	C1	F7	109.066	F6	C1	F7	108.007

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

using model chemistry: B2PLYP/3-21G*

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	0.864
2	C	0.553
3	O	-0.549
4	O	-0.426
5	F	-0.279
6	F	-0.278
7	F	-0.278
8	H	0.392

	x	y	z	Total
	0.738	-2.225	0.000	2.344
CHELPG
AIM
ESP

	x	y	z
x	4.073	-0.115	0.000
y	-0.115	3.650	0.000
z	0.000	0.000	2.246

<r²>	169.678
(<r²>)^1/2	13.026

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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