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	hartrees
Energy at 0K	-526.815697
Energy at 298.15K	-526.818908
HF Energy	-526.815697
Nuclear repulsion energy	338.029205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3606	65.35
2	A'	1908	1829	298.61
3	A'	1442	1382	40.18
4	A'	1283	1230	92.33
5	A'	1232	1181	299.33
6	A'	1170	1121	328.16
7	A'	807	774	4.92
8	A'	672	644	83.34
9	A'	590	566	9.82
10	A'	427	409	0.09
11	A'	390	374	2.19
12	A'	231	221	1.18
13	A"	1210	1160	316.77
14	A"	801	768	53.56
15	A"	624	598	112.85
16	A"	509	488	1.25
17	A"	236	226	0.02
18	A"	24	23	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.590	0.000
C2	-0.291	-0.901	0.000
O3	0.810	-1.645	0.000
O4	-1.415	-1.299	0.000
F5	-1.006	1.336	0.000
F6	0.810	0.887	1.081
F7	0.810	0.887	-1.081
H8	0.545	-2.575	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5384	2.3491	2.4126	1.3237	1.3346	1.3346	3.1981
C2	1.5384		1.3290	1.1916	2.3489	2.3628	2.3628	1.8711
O3	2.3491	1.3290		2.2515	3.4911	2.7540	2.7540	0.9671
O4	2.4126	1.1916	2.2515		2.6661	3.3013	3.3013	2.3387
F5	1.3237	2.3489	3.4911	2.6661		2.1611	2.1611	4.2078
F6	1.3346	2.3628	2.7540	3.3013	2.1611		2.1629	3.6375
F7	1.3346	2.3628	2.7540	3.3013	2.1611	2.1629		3.6375
H8	3.1981	1.8711	0.9671	2.3387	4.2078	3.6375	3.6375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.808	C1	C2	O4	123.705
C2	C1	F5	110.087	C2	C1	F6	110.455
C2	C1	F7	110.455	C2	O3	H8	108.126
O3	C2	O4	126.488	F5	C1	F6	108.768
F5	C1	F7	108.768	F6	C1	F7	108.254

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

using model chemistry: B1B95/6-311G*

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	0.627
2	C	0.276
3	O	-0.484
4	O	-0.290
5	F	-0.175
6	F	-0.189
7	F	-0.189
8	H	0.424

	x	y	z	Total
	0.963	-2.060	0.000	2.274
CHELPG
AIM
ESP

	x	y	z
x	4.586	-0.022	0.000
y	-0.022	4.366	0.000
z	0.000	0.000	3.005

<r²>	165.644
(<r²>)^1/2	12.870

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

using model chemistry: B1B95/6-311G*

States and conformations

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