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	hartrees
Energy at 0K	-524.288598
Energy at 298.15K
HF Energy	-524.288598
Nuclear repulsion energy	338.149879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3637	3569	70.08
2	A'	1879	1844	231.48
3	A'	1433	1406	30.10
4	A'	1298	1274	198.52
5	A'	1212	1190	151.34
6	A'	1146	1125	236.38
7	A'	803	788	3.95
8	A'	647	635	75.90
9	A'	578	567	11.95
10	A'	414	406	0.03
11	A'	382	375	2.63
12	A'	223	219	1.40
13	A"	1236	1213	264.32
14	A"	776	762	43.61
15	A"	624	612	92.42
16	A"	491	482	0.98
17	A"	220	216	0.00
18	A"	10i	9i	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.590	0.000
C2	-0.288	-0.890	0.000
O3	0.813	-1.637	0.000
O4	-1.423	-1.295	0.000
F5	-1.006	1.333	0.000
F6	0.813	0.880	1.082
F7	0.813	0.880	-1.082
H8	0.509	-2.572	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5271	2.3413	2.4163	1.3231	1.3341	1.3341	3.1900
C2	1.5271		1.3303	1.2049	2.3359	2.3485	2.3485	1.8616
O3	2.3413	1.3303		2.2617	3.4823	2.7390	2.7390	0.9838
O4	2.4163	1.2049	2.2617		2.6610	3.3016	3.3016	2.3157
F5	1.3231	2.3359	3.4823	2.6610		2.1647	2.1647	4.1888
F6	1.3341	2.3485	2.7390	3.3016	2.1647		2.1642	3.6303
F7	1.3341	2.3485	2.7390	3.3016	2.1647	2.1642		3.6303
H8	3.1900	1.8616	0.9838	2.3157	4.1888	3.6303	3.6303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.853	C1	C2	O4	123.942
C2	C1	F5	109.874	C2	C1	F6	110.149
C2	C1	F7	110.149	C2	O3	H8	106.145
O3	C2	O4	126.205	F5	C1	F6	109.110
F5	C1	F7	109.110	F6	C1	F7	108.417

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

using model chemistry: LSDA/6-31G**

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	0.613
2	C	0.369
3	O	-0.419
4	O	-0.369
5	F	-0.176
6	F	-0.186
7	F	-0.186
8	H	0.355

	x	y	z	Total
	1.093	-1.744	0.000	2.058
CHELPG
AIM
ESP

	x	y	z
x	4.675	-0.033	0.000
y	-0.033	4.655	0.000
z	0.000	0.000	3.042

<r²>	164.675
(<r²>)^1/2	12.833

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

using model chemistry: LSDA/6-31G**

States and conformations

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