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	hartrees
Energy at 0K	-519.327193
Energy at 298.15K	-519.329552
HF Energy	-519.327193
Nuclear repulsion energy	321.856891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3317	11.11
2	A'	1910	1679	62.38
3	A'	1489	1308	5.25
4	A'	1346	1183	69.13
5	A'	1227	1078	95.34
6	A'	1135	998	150.33
7	A'	766	673	1.82
8	A'	596	524	53.86
9	A'	533	468	11.07
10	A'	376	330	0.18
11	A'	333	293	1.88
12	A'	174	153	0.35
13	A"	1311	1152	121.34
14	A"	687	604	16.17
15	A"	617	543	68.80
16	A"	444	390	0.29
17	A"	200	176	0.00
18	A"	18	16	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	0.629	0.000
C2	-0.322	-0.942	0.000
O3	0.852	-1.718	0.000
O4	-1.476	-1.404	0.000
F5	-1.053	1.413	0.000
F6	0.852	0.934	1.132
F7	0.852	0.934	-1.132
H8	0.488	-2.673	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.6259	2.4653	2.5709	1.3913	1.3946	1.3946	3.3257
C2	1.6259		1.4068	1.2435	2.4661	2.4854	2.4854	1.9114
O3	2.4653	1.4068		2.3489	3.6646	2.8828	2.8828	1.0227
O4	2.5709	1.2435	2.3489		2.8495	3.4883	3.4883	2.3383
F5	1.3913	2.4661	3.6646	2.8495		2.2670	2.2670	4.3675
F6	1.3946	2.4854	2.8828	3.4883	2.2670		2.2644	3.7980
F7	1.3946	2.4854	2.8828	3.4883	2.2670	2.2644		3.7980
H8	3.3257	1.9114	1.0227	2.3383	4.3675	3.7980	3.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.545	C1	C2	O4	126.751
C2	C1	F5	109.392	C2	C1	F6	110.505
C2	C1	F7	110.505	C2	O3	H8	102.616
O3	C2	O4	124.704	F5	C1	F6	108.923
F5	C1	F7	108.923	F6	C1	F7	108.555

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

using model chemistry: mPW1PW91/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	0.287
2	C	0.186
3	O	-0.216
4	O	-0.201
5	F	-0.090
6	F	-0.091
7	F	-0.091
8	H	0.216

	x	y	z	Total
	0.583	-1.228	0.000	1.359
CHELPG
AIM
ESP

	x	y	z
x	3.079	-0.012	0.000
y	-0.012	3.282	0.000
z	0.000	0.000	1.578

<r²>	178.121
(<r²>)^1/2	13.346

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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