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	hartrees
Energy at 0K	-524.584049
Energy at 298.15K	-524.587665
HF Energy	-524.584049
Nuclear repulsion energy	342.461310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4092	3724	152.76
2	A'	2064	1878	376.52
3	A'	1576	1435	73.41
4	A'	1426	1298	213.28
5	A'	1353	1232	224.99
6	A'	1271	1157	374.29
7	A'	885	806	2.69
8	A'	739	672	93.60
9	A'	652	593	10.86
10	A'	471	429	0.11
11	A'	425	386	2.55
12	A'	260	236	1.55
13	A"	1362	1239	322.78
14	A"	889	809	50.08
15	A"	623	567	114.86
16	A"	555	505	12.24
17	A"	271	247	0.25
18	A"	43	39	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.085	0.593	0.000
C2	-0.287	-0.900	0.000
O3	0.795	-1.642	0.000
O4	-1.393	-1.285	0.000
F5	-0.985	1.330	0.000
F6	0.795	0.880	1.063
F7	0.795	0.880	-1.063
H8	0.552	-2.557	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5379	2.3447	2.3899	1.2994	1.3099	1.3099	3.1840
C2	1.5379		1.3120	1.1714	2.3365	2.3382	2.3382	1.8574
O3	2.3447	1.3120		2.2167	3.4643	2.7369	2.7369	0.9466
O4	2.3899	1.1714	2.2167		2.6473	3.2567	3.2567	2.3236
F5	1.2994	2.3365	3.4643	2.6473		2.1211	2.1211	4.1798
F6	1.3099	2.3382	2.7369	3.2567	2.1211		2.1253	3.6058
F7	1.3099	2.3382	2.7369	3.2567	2.1211	2.1253		3.6058
H8	3.1840	1.8574	0.9466	2.3236	4.1798	3.6058	3.6058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.466	C1	C2	O4	123.225
C2	C1	F5	110.588	C2	C1	F6	110.123
C2	C1	F7	110.123	C2	O3	H8	109.586
O3	C2	O4	126.309	F5	C1	F6	108.759
F5	C1	F7	108.759	F6	C1	F7	108.438

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

using model chemistry: HF/cc-pVTZ

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	0.659
2	C	0.299
3	O	-0.291
4	O	-0.322
5	F	-0.184
6	F	-0.206
7	F	-0.206
8	H	0.250

	x	y	z	Total
	1.212	-1.890	0.000	2.245
CHELPG
AIM
ESP

	x	y	z
x	4.567	0.068	0.000
y	0.068	4.327	0.000
z	0.000	0.000	3.266

<r²>	162.806
(<r²>)^1/2	12.760

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

using model chemistry: HF/cc-pVTZ

States and conformations

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