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	hartrees
Energy at 0K	-523.383650
Energy at 298.15K	-523.386567
HF Energy	-523.383650
Nuclear repulsion energy	329.684579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3316	21.05
2	A'	1748	1732	150.61
3	A'	1358	1346	10.67
4	A'	1232	1221	128.82
5	A'	1165	1154	151.62
6	A'	1047	1037	244.50
7	A'	733	727	2.96
8	A'	612	607	58.46
9	A'	545	540	15.54
10	A'	393	389	0.11
11	A'	366	363	1.88
12	A'	215	213	1.21
13	A"	1189	1178	225.26
14	A"	742	735	31.18
15	A"	612	607	124.27
16	A"	462	458	0.35
17	A"	215	213	0.00
18	A"	22	22	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	0.589	0.000
C2	-0.314	-0.893	0.000
O3	0.842	-1.644	0.000
O4	-1.462	-1.331	0.000
F5	-1.047	1.358	0.000
F6	0.842	0.891	1.116
F7	0.842	0.891	-1.116
H8	0.578	-2.619	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5359	2.3556	2.4689	1.3729	1.3791	1.3791	3.2446
C2	1.5359		1.3783	1.2286	2.3671	2.4008	2.4008	1.9429
O3	2.3556	1.3783		2.3248	3.5464	2.7694	2.7694	1.0103
O4	2.4689	1.2286	2.3248		2.7208	3.3897	3.3897	2.4123
F5	1.3729	2.3671	3.5464	2.7208		2.2431	2.2431	4.2959
F6	1.3791	2.4008	2.7694	3.3897	2.2431		2.2324	3.6924
F7	1.3791	2.4008	2.7694	3.3897	2.2431	2.2324		3.6924
H8	3.2446	1.9429	1.0103	2.4123	4.2959	3.6924	3.6924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.740	C1	C2	O4	126.160
C2	C1	F5	108.802	C2	C1	F6	110.777
C2	C1	F7	110.777	C2	O3	H8	107.866
O3	C2	O4	126.100	F5	C1	F6	109.194
F5	C1	F7	109.194	F6	C1	F7	108.069

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

using model chemistry: PBEPBE/3-21G

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	0.708
2	C	0.488
3	O	-0.491
4	O	-0.403
5	F	-0.227
6	F	-0.226
7	F	-0.226
8	H	0.378

	x	y	z	Total
	0.825	-2.022	0.000	2.184
CHELPG
AIM
ESP

	x	y	z
x	4.244	-0.102	0.000
y	-0.102	4.075	0.000
z	0.000	0.000	2.405

<r²>	171.497
(<r²>)^1/2	13.096

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

using model chemistry: PBEPBE/3-21G

States and conformations

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