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	hartrees
Energy at 0K	-523.894262
Energy at 298.15K	-523.897329
HF Energy	-523.894262
Nuclear repulsion energy	332.278107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3350	38.95
2	A'	1811	1743	174.31
3	A'	1405	1351	17.43
4	A'	1281	1233	132.76
5	A'	1212	1165	169.39
6	A'	1093	1052	277.02
7	A'	761	732	3.40
8	A'	637	613	67.19
9	A'	566	545	16.76
10	A'	410	394	0.12
11	A'	378	364	2.07
12	A'	224	215	1.31
13	A"	1238	1191	233.68
14	A"	768	739	29.75
15	A"	612	589	148.04
16	A"	480	462	0.35
17	A"	227	218	0.02
18	A"	31	30	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.585	0.000
C2	-0.309	-0.890	0.000
O3	0.833	-1.636	0.000
O4	-1.447	-1.320	0.000
F5	-1.039	1.350	0.000
F6	0.833	0.886	1.107
F7	0.833	0.886	-1.107
H8	0.600	-2.606	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5272	2.3431	2.4458	1.3619	1.3680	1.3680	3.2323
C2	1.5272		1.3638	1.2165	2.3561	2.3835	2.3835	1.9422
O3	2.3431	1.3638		2.3013	3.5246	2.7541	2.7541	0.9975
O4	2.4458	1.2165	2.3013		2.7007	3.3594	3.3594	2.4175
F5	1.3619	2.3561	3.5246	2.7007		2.2241	2.2241	4.2826
F6	1.3680	2.3835	2.7541	3.3594	2.2241		2.2140	3.6705
F7	1.3680	2.3835	2.7541	3.3594	2.2241	2.2140		3.6705
H8	3.2323	1.9422	0.9975	2.4175	4.2826	3.6705	3.6705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.149	C1	C2	O4	125.731
C2	C1	F5	109.138	C2	C1	F6	110.701
C2	C1	F7	110.701	C2	O3	H8	109.695
O3	C2	O4	126.120	F5	C1	F6	109.117
F5	C1	F7	109.117	F6	C1	F7	108.030

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

using model chemistry: B3LYP/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	0.815
2	C	0.551
3	O	-0.536
4	O	-0.430
5	F	-0.262
6	F	-0.262
7	F	-0.262
8	H	0.387

	x	y	z	Total
	0.816	-2.145	0.000	2.295
CHELPG
AIM
ESP

	x	y	z
x	4.042	-0.095	0.000
y	-0.095	3.748	0.000
z	0.000	0.000	2.272

<r²>	169.453
(<r²>)^1/2	13.017

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

using model chemistry: B3LYP/3-21G*

States and conformations

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