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	hartrees
Energy at 0K	-526.545326
Energy at 298.15K	-526.548344
HF Energy	-526.545326
Nuclear repulsion energy	332.764913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3670	3606	73.68
2	A'	1808	1777	286.12
3	A'	1362	1338	27.02
4	A'	1207	1186	49.66
5	A'	1147	1127	339.95
6	A'	1098	1079	287.79
7	A'	758	745	6.05
8	A'	641	630	67.59
9	A'	558	548	6.23
10	A'	403	396	0.04
11	A'	374	367	1.50
12	A'	234	230	1.44
13	A"	1110	1091	317.24
14	A"	754	741	46.37
15	A"	592	582	89.95
16	A"	483	474	1.49
17	A"	235	231	0.01
18	A"	19	19	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.596	0.000
C2	-0.297	-0.916	0.000
O3	0.822	-1.669	0.000
O4	-1.436	-1.322	0.000
F5	-1.019	1.362	0.000
F6	0.822	0.900	1.101
F7	0.822	0.900	-1.101
H8	0.543	-2.605	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5605	2.3818	2.4491	1.3449	1.3585	1.3585	3.2337
C2	1.5605		1.3487	1.2095	2.3898	2.4006	2.4006	1.8860
O3	2.3818	1.3487		2.2851	3.5463	2.7951	2.7951	0.9767
O4	2.4491	1.2095	2.2851		2.7157	3.3538	3.3538	2.3589
F5	1.3449	2.3898	3.5463	2.7157		2.1944	2.1944	4.2632
F6	1.3585	2.4006	2.7951	3.3538	2.1944		2.2025	3.6844
F7	1.3585	2.4006	2.7951	3.3538	2.1944	2.2025		3.6844
H8	3.2337	1.8860	0.9767	2.3589	4.2632	3.6844	3.6844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.935	C1	C2	O4	123.529
C2	C1	F5	110.041	C2	C1	F6	110.256
C2	C1	F7	110.256	C2	O3	H8	108.660
O3	C2	O4	126.537	F5	C1	F6	108.769
F5	C1	F7	108.769	F6	C1	F7	108.706

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

using model chemistry: B97D3/6-31+G**

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	0.851
2	C	0.339
3	O	-0.398
4	O	-0.376
5	F	-0.272
6	F	-0.261
7	F	-0.261
8	H	0.379

	x	y	z	Total
	1.029	-2.029	0.000	2.275
CHELPG
AIM
ESP

	x	y	z
x	5.978	0.019	0.000
y	0.019	5.713	0.000
z	0.000	0.000	4.164

<r²>	170.742
(<r²>)^1/2	13.067

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

using model chemistry: B97D3/6-31+G**

States and conformations

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