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	hartrees
Energy at 0K	-116.289295
Energy at 298.15K	-116.292228
HF Energy	-116.289295
Nuclear repulsion energy	179.938685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3534	69.64
2	A'	1713	1670	238.88
3	A'	1369	1335	29.98
4	A'	1177	1147	49.39
5	A'	1114	1085	250.49
6	A'	1050	1024	328.05
7	A'	726	707	11.14
8	A'	607	592	73.22
9	A'	534	520	12.25
10	A'	385	375	0.51
11	A'	365	356	2.68
12	A'	227	221	1.21
13	A"	1085	1057	276.64
14	A"	722	703	41.39
15	A"	573	559	159.54
16	A"	451	439	0.06
17	A"	231	225	0.05
18	A"	37	36	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.084	0.586	0.000
C2	-0.304	-0.924	0.000
O3	0.841	-1.686	0.000
O4	-1.466	-1.342	0.000
F5	-1.053	1.388	0.000
F6	0.841	0.912	1.133
F7	0.841	0.912	-1.133
H8	0.644	-2.651	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5596	2.3948	2.4744	1.3912	1.4008	1.4008	3.2848
C2	1.5596		1.3751	1.2350	2.4305	2.4426	2.4426	1.9695
O3	2.3948	1.3751		2.3326	3.6104	2.8341	2.8341	0.9845
O4	2.4744	1.2350	2.3326		2.7614	3.4188	3.4188	2.4830
F5	1.3912	2.4305	3.6104	2.7614		2.2575	2.2575	4.3805
F6	1.4008	2.4426	2.8341	3.4188	2.2575		2.2658	3.7435
F7	1.4008	2.4426	2.8341	3.4188	2.2575	2.2658		3.7435
H8	3.2848	1.9695	0.9845	2.4830	4.3805	3.7435	3.7435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.218	C1	C2	O4	124.193
C2	C1	F5	110.780	C2	C1	F6	111.083
C2	C1	F7	111.083	C2	O3	H8	112.100
O3	C2	O4	126.590	F5	C1	F6	107.908
F5	C1	F7	107.908	F6	C1	F7	107.942

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

using model chemistry: B3LYP/CEP-121G

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	0.341
2	C	0.002
3	O	-0.321
4	O	-0.069
5	F	-0.110
6	F	-0.126
7	F	-0.126
8	H	0.408

	x	y	z	Total
	0.880	-2.793	0.000	2.928
CHELPG
AIM
ESP

	x	y	z
x	5.217	-0.033	0.000
y	-0.033	4.636	0.000
z	0.000	0.000	3.313

<r²>	142.194
(<r²>)^1/2	11.925

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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