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	hartrees
Energy at 0K	-519.356331
Energy at 298.15K	-519.358570
HF Energy	-519.356331
Nuclear repulsion energy	319.622349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3282	15.75
2	A'	1860	1660	58.74
3	A'	1461	1304	5.28
4	A'	1310	1169	70.89
5	A'	1184	1056	87.80
6	A'	1099	981	150.92
7	A'	742	662	2.28
8	A'	581	518	51.16
9	A'	518	462	10.28
10	A'	365	326	0.12
11	A'	321	287	1.82
12	A'	168	150	0.32
13	A"	1276	1139	119.42
14	A"	666	595	17.96
15	A"	605	540	60.77
16	A"	433	386	0.22
17	A"	194	173	0.01
18	A"	17	16	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	0.636	0.000
C2	-0.328	-0.949	0.000
O3	0.858	-1.729	0.000
O4	-1.486	-1.418	0.000
F5	-1.057	1.426	0.000
F6	0.858	0.940	1.139
F7	0.858	0.940	-1.139
H8	0.491	-2.692	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.6418	2.4843	2.5943	1.3995	1.4028	1.4028	3.3513
C2	1.6418		1.4195	1.2494	2.4851	2.5048	2.5048	1.9258
O3	2.4843	1.4195		2.3647	3.6912	2.9020	2.9020	1.0302
O4	2.5943	1.2494	2.3647		2.8770	3.5149	3.5149	2.3526
F5	1.3995	2.4851	3.6912	2.8770		2.2807	2.2807	4.4000
F6	1.4028	2.5048	2.9020	3.5149	2.2807		2.2785	3.8240
F7	1.4028	2.5048	2.9020	3.5149	2.2807	2.2785		3.8240
H8	3.3513	1.9258	1.0302	2.3526	4.4000	3.8240	3.8240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.274	C1	C2	O4	127.090
C2	C1	F5	109.338	C2	C1	F6	110.473
C2	C1	F7	110.473	C2	O3	H8	102.495
O3	C2	O4	124.636	F5	C1	F6	108.953
F5	C1	F7	108.953	F6	C1	F7	108.616

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

using model chemistry: B3LYP/STO-3G

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	0.276
2	C	0.182
3	O	-0.208
4	O	-0.198
5	F	-0.086
6	F	-0.087
7	F	-0.087
8	H	0.207

	x	y	z	Total
	0.576	-1.147	0.000	1.283
CHELPG
AIM
ESP

	x	y	z
x	3.150	-0.011	0.000
y	-0.011	3.460	0.000
z	0.000	0.000	1.623

<r²>	180.434
(<r²>)^1/2	13.433

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

using model chemistry: B3LYP/STO-3G

States and conformations

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