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	hartrees
Energy at 0K	-523.630477
Energy at 298.15K	-523.633431
HF Energy	-523.630477
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3394	3336	27.70
2	A'	1747	1717	157.92
3	A'	1360	1337	7.68
4	A'	1224	1203	131.92
5	A'	1161	1142	168.65
6	A'	1044	1026	263.07
7	A'	727	714	2.95
8	A'	617	607	59.35
9	A'	547	537	13.94
10	A'	395	389	0.08
11	A'	368	361	1.65
12	A'	226	222	1.28
13	A"	1180	1159	235.66
14	A"	744	731	35.26
15	A"	612	602	127.99
16	A"	465	457	0.24
17	A"	223	219	0.00
18	A"	24	23	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	0.589	0.000
C2	-0.315	-0.898	0.000
O3	0.840	-1.648	0.000
O4	-1.460	-1.334	0.000
F5	-1.045	1.363	0.000
F6	0.840	0.892	1.117
F7	0.840	0.892	-1.117
H8	0.589	-2.619	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5407	2.3600	2.4693	1.3728	1.3797	1.3797	3.2475
C2	1.5407		1.3775	1.2253	2.3756	2.4050	2.4050	1.9448
O3	2.3600	1.3775		2.3216	3.5525	2.7743	2.7743	1.0036
O4	2.4693	1.2253	2.3216		2.7286	3.3900	3.3900	2.4189
F5	1.3728	2.3756	3.5525	2.7286		2.2416	2.2416	4.3047
F6	1.3797	2.4050	2.7743	3.3900	2.2416		2.2338	3.6931
F7	1.3797	2.4050	2.7743	3.3900	2.2416	2.2338		3.6931
H8	3.2475	1.9448	1.0036	2.4189	4.3047	3.6931	3.6931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.892	C1	C2	O4	124.519
C2	C1	F5	108.639	C2	C1	F6	110.105
C2	C1	F7	110.105	C2	O3	H8	111.254
O3	C2	O4	126.589	F5	C1	F6	109.650
F5	C1	F7	109.650	F6	C1	F7	108.682

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

using model chemistry: B97D3/3-21G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.776
2	C	0.527
3	O	-0.514
4	O	-0.424
5	F	-0.250
6	F	-0.250
7	F	-0.250
8	H	0.384

	x	y	z	Total
	0.819	-2.113	0.000	2.266
CHELPG
AIM
ESP

	x	y	z
x	4.205	-0.094	0.000
y	-0.094	4.014	0.000
z	0.000	0.000	2.387

<r²>	171.797
(<r²>)^1/2	13.107

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

using model chemistry: B97D3/3-21G

States and conformations

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