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	hartrees
Energy at 0K	-524.517486
Energy at 298.15K	-524.520636
HF Energy	-524.517486
Nuclear repulsion energy	338.793627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3619	3580	86.76
2	A'	1858	1837	261.82
3	A'	1408	1393	33.64
4	A'	1252	1238	180.68
5	A'	1191	1178	173.97
6	A'	1134	1121	246.95
7	A'	800	791	3.19
8	A'	651	644	73.63
9	A'	579	573	10.27
10	A'	415	410	0.04
11	A'	382	378	2.39
12	A'	226	224	1.43
13	A"	1179	1166	277.92
14	A"	781	773	39.89
15	A"	609	602	85.32
16	A"	497	492	1.61
17	A"	229	226	0.00
18	A"	27	27	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.588	0.000
C2	-0.290	-0.895	0.000
O3	0.810	-1.636	0.000
O4	-1.417	-1.294	0.000
F5	-1.002	1.333	0.000
F6	0.810	0.881	1.079
F7	0.810	0.881	-1.079
H8	0.523	-2.575	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5307	2.3388	2.4097	1.3191	1.3317	1.3317	3.1929
C2	1.5307		1.3257	1.1960	2.3392	2.3518	2.3518	1.8659
O3	2.3388	1.3257		2.2530	3.4780	2.7391	2.7391	0.9814
O4	2.4097	1.1960	2.2530		2.6598	3.2952	3.2952	2.3248
F5	1.3191	2.3392	3.4780	2.6598		2.1566	2.1566	4.1947
F6	1.3317	2.3518	2.7391	3.2952	2.1566		2.1587	3.6321
F7	1.3317	2.3518	2.7391	3.2952	2.1566	2.1587		3.6321
H8	3.1929	1.8659	0.9814	2.3248	4.1947	3.6321	3.6321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.723	C1	C2	O4	123.738
C2	C1	F5	110.119	C2	C1	F6	110.301
C2	C1	F7	110.301	C2	O3	H8	107.003
O3	C2	O4	126.538	F5	C1	F6	108.892
F5	C1	F7	108.892	F6	C1	F7	108.291

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

using model chemistry: LSDA/cc-pVTZ

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	0.382
2	C	0.084
3	O	-0.180
4	O	-0.210
5	F	-0.088
6	F	-0.108
7	F	-0.108
8	H	0.228

	x	y	z	Total
	1.135	-1.872	0.000	2.189
CHELPG
AIM
ESP

	x	y	z
x	5.281	-0.020	0.000
y	-0.020	5.289	0.000
z	0.000	0.000	3.713

<r²>	164.951
(<r²>)^1/2	12.843

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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