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	hartrees
Energy at 0K	-523.432754
Energy at 298.15K	-523.435867
HF Energy	-523.432754
Nuclear repulsion energy	333.781537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3404	55.16
2	A'	1846	1772	182.06
3	A'	1432	1374	24.65
4	A'	1314	1261	140.90
5	A'	1233	1184	170.52
6	A'	1116	1071	275.78
7	A'	776	745	4.09
8	A'	645	620	71.31
9	A'	575	552	18.32
10	A'	415	398	0.13
11	A'	383	368	2.30
12	A'	223	214	1.34
13	A"	1270	1219	238.63
14	A"	781	750	29.95
15	A"	618	594	159.23
16	A"	486	466	0.35
17	A"	228	218	0.01
18	A"	30	28	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.582	0.000
C2	-0.305	-0.887	0.000
O3	0.829	-1.628	0.000
O4	-1.441	-1.314	0.000
F5	-1.035	1.344	0.000
F6	0.829	0.881	1.102
F7	0.829	0.881	-1.102
H8	0.604	-2.596	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5203	2.3314	2.4357	1.3555	1.3618	1.3618	3.2198
C2	1.5203		1.3550	1.2138	2.3463	2.3720	2.3720	1.9360
O3	2.3314	1.3550		2.2917	3.5074	2.7404	2.7404	0.9936
O4	2.4357	1.2138	2.2917		2.6887	3.3450	3.3450	2.4136
F5	1.3555	2.3463	3.5074	2.6887		2.2140	2.2140	4.2665
F6	1.3618	2.3720	2.7404	3.3450	2.2140		2.2038	3.6543
F7	1.3618	2.3720	2.7404	3.3450	2.2140	2.2038		3.6543
H8	3.2198	1.9360	0.9936	2.4136	4.2665	3.6543	3.6543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.216	C1	C2	O4	125.586
C2	C1	F5	109.212	C2	C1	F6	110.653
C2	C1	F7	110.653	C2	O3	H8	110.091
O3	C2	O4	126.197	F5	C1	F6	109.131
F5	C1	F7	109.131	F6	C1	F7	108.027

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

using model chemistry: HSEh1PBE/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	0.835
2	C	0.565
3	O	-0.557
4	O	-0.441
5	F	-0.269
6	F	-0.268
7	F	-0.268
8	H	0.403

	x	y	z	Total
	0.854	-2.203	0.000	2.363
CHELPG
AIM
ESP

	x	y	z
x	3.993	-0.085	0.000
y	-0.085	3.635	0.000
z	0.000	0.000	2.248

<r²>	168.155
(<r²>)^1/2	12.967

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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