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	hartrees
Energy at 0K	-519.317040
Energy at 298.15K	-519.319362
HF Energy	-519.317040
Nuclear repulsion energy	321.600278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3728	3291	11.69
2	A'	1902	1680	61.03
3	A'	1471	1299	5.49
4	A'	1336	1179	72.09
5	A'	1211	1069	92.87
6	A'	1124	993	151.14
7	A'	757	669	2.10
8	A'	589	520	53.01
9	A'	528	466	11.39
10	A'	372	328	0.15
11	A'	328	290	1.94
12	A'	172	151	0.33
13	A"	1301	1149	122.59
14	A"	682	602	18.38
15	A"	616	544	65.75
16	A"	440	389	0.28
17	A"	198	175	0.01
18	A"	19	17	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	0.630	0.000
C2	-0.323	-0.944	0.000
O3	0.852	-1.718	0.000
O4	-1.478	-1.408	0.000
F5	-1.052	1.415	0.000
F6	0.852	0.935	1.133
F7	0.852	0.935	-1.133
H8	0.488	-2.676	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.6293	2.4668	2.5759	1.3917	1.3950	1.3950	3.3298
C2	1.6293		1.4079	1.2442	2.4689	2.4888	2.4888	1.9134
O3	2.4668	1.4079		2.3507	3.6667	2.8844	2.8844	1.0251
O4	2.5759	1.2442	2.3507		2.8551	3.4930	3.4930	2.3397
F5	1.3917	2.4689	3.6667	2.8551		2.2675	2.2675	4.3720
F6	1.3950	2.4888	2.8844	3.4930	2.2675		2.2651	3.8019
F7	1.3950	2.4888	2.8844	3.4930	2.2675	2.2651		3.8019
H8	3.3298	1.9134	1.0251	2.3397	4.3720	3.8019	3.8019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.407	C1	C2	O4	126.872
C2	C1	F5	109.370	C2	C1	F6	110.522
C2	C1	F7	110.522	C2	O3	H8	102.567
O3	C2	O4	124.721	F5	C1	F6	108.916
F5	C1	F7	108.916	F6	C1	F7	108.558

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

using model chemistry: B1B95/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	0.288
2	C	0.186
3	O	-0.216
4	O	-0.200
5	F	-0.091
6	F	-0.092
7	F	-0.092
8	H	0.216

	x	y	z	Total
	0.580	-1.228	0.000	1.358
CHELPG
AIM
ESP

	x	y	z
x	3.097	-0.011	0.000
y	-0.011	3.340	0.000
z	0.000	0.000	1.587

<r²>	178.406
(<r²>)^1/2	13.357

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

using model chemistry: B1B95/STO-3G

States and conformations

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