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	hartrees
Energy at 0K	-523.774984
Energy at 298.15K	-523.778028
HF Energy	-523.774984
Nuclear repulsion energy	333.854376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3382	52.44
2	A'	1838	1758	181.21
3	A'	1422	1360	25.98
4	A'	1307	1251	140.90
5	A'	1226	1172	167.87
6	A'	1107	1059	272.68
7	A'	772	739	3.90
8	A'	639	612	70.68
9	A'	569	544	19.66
10	A'	411	393	0.18
11	A'	376	360	2.36
12	A'	210	201	1.32
13	A"	1265	1211	238.03
14	A"	774	740	28.93
15	A"	615	589	158.42
16	A"	480	459	0.23
17	A"	219	210	0.02
18	A"	19	18	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.582	0.000
C2	-0.307	-0.887	0.000
O3	0.829	-1.626	0.000
O4	-1.442	-1.313	0.000
F5	-1.035	1.342	0.000
F6	0.829	0.881	1.101
F7	0.829	0.881	-1.101
H8	0.607	-2.595	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5202	2.3296	2.4352	1.3553	1.3613	1.3613	3.2186
C2	1.5202		1.3558	1.2131	2.3445	2.3726	2.3726	1.9370
O3	2.3296	1.3558		2.2932	3.5053	2.7389	2.7389	0.9935
O4	2.4352	1.2131	2.2932		2.6864	3.3453	3.3453	2.4167
F5	1.3553	2.3445	3.5053	2.6864		2.2137	2.2137	4.2653
F6	1.3613	2.3726	2.7389	3.3453	2.2137		2.2019	3.6531
F7	1.3613	2.3726	2.7389	3.3453	2.2137	2.2019		3.6531
H8	3.2186	1.9370	0.9935	2.4167	4.2653	3.6531	3.6531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.058	C1	C2	O4	125.613
C2	C1	F5	109.107	C2	C1	F6	110.729
C2	C1	F7	110.729	C2	O3	H8	110.121
O3	C2	O4	126.328	F5	C1	F6	109.148
F5	C1	F7	109.148	F6	C1	F7	107.946

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

using model chemistry: B1B95/3-21G

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	0.822
2	C	0.558
3	O	-0.550
4	O	-0.433
5	F	-0.266
6	F	-0.265
7	F	-0.265
8	H	0.401

	x	y	z	Total
	0.835	-2.226	0.000	2.377
CHELPG
AIM
ESP

	x	y	z
x	4.012	-0.087	0.000
y	-0.087	3.662	0.000
z	0.000	0.000	2.254

<r²>	168.010
(<r²>)^1/2	12.962

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

using model chemistry: B1B95/3-21G

States and conformations

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