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	hartrees
Energy at 0K	-526.893522
Energy at 298.15K	-526.896519
HF Energy	-526.893522
Nuclear repulsion energy	331.963182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3587	55.44
2	A'	1781	1775	248.97
3	A'	1340	1335	14.30
4	A'	1192	1188	32.43
5	A'	1127	1123	323.36
6	A'	1073	1069	309.51
7	A'	747	744	6.02
8	A'	638	635	65.67
9	A'	553	551	5.92
10	A'	403	401	0.10
11	A'	370	369	1.38
12	A'	230	229	1.27
13	A"	1088	1084	289.17
14	A"	750	748	50.60
15	A"	589	586	82.34
16	A"	479	477	1.56
17	A"	230	229	0.02
18	A"	21	21	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.596	0.000
C2	-0.300	-0.916	0.000
O3	0.825	-1.674	0.000
O4	-1.437	-1.322	0.000
F5	-1.024	1.363	0.000
F6	0.825	0.902	1.104
F7	0.825	0.902	-1.104
H8	0.536	-2.610	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5610	2.3867	2.4496	1.3504	1.3631	1.3631	3.2375
C2	1.5610		1.3567	1.2072	2.3916	2.4068	2.4068	1.8891
O3	2.3867	1.3567		2.2901	3.5557	2.8023	2.8023	0.9805
O4	2.4496	1.2072	2.2901		2.7162	3.3591	3.3591	2.3567
F5	1.3504	2.3916	3.5557	2.7162		2.2030	2.2030	4.2686
F6	1.3631	2.4068	2.8023	3.3591	2.2030		2.2083	3.6932
F7	1.3631	2.4068	2.8023	3.3591	2.2030	2.2083		3.6932
H8	3.2375	1.8891	0.9805	2.3567	4.2686	3.6932	3.6932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.568	C1	C2	O4	123.980
C2	C1	F5	110.252	C2	C1	F6	110.604
C2	C1	F7	110.604	C2	O3	H8	106.744
O3	C2	O4	126.452	F5	C1	F6	108.559
F5	C1	F7	108.559	F6	C1	F7	108.194

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

using model chemistry: BLYP/6-311G**

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	0.584
2	C	0.203
3	O	-0.271
4	O	-0.256
5	F	-0.163
6	F	-0.178
7	F	-0.178
8	H	0.259

	x	y	z	Total
	0.927	-1.940	0.000	2.150
CHELPG
AIM
ESP

	x	y	z
x	4.900	-0.063	0.000
y	-0.063	4.856	0.000
z	0.000	0.000	3.219

<r²>	171.047
(<r²>)^1/2	13.078

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

using model chemistry: BLYP/6-311G**

States and conformations

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