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	hartrees
Energy at 0K	-526.647555
Energy at 298.15K	-526.650873
HF Energy	-526.647555
Nuclear repulsion energy	339.138238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3644	107.66
2	A'	1955	1862	273.67
3	A'	1475	1405	41.11
4	A'	1344	1280	179.34
5	A'	1261	1201	166.12
6	A'	1192	1135	289.12
7	A'	833	793	2.27
8	A'	684	652	77.17
9	A'	605	576	9.67
10	A'	436	416	0.04
11	A'	398	379	2.27
12	A'	238	227	1.30
13	A"	1281	1220	255.47
14	A"	813	774	35.63
15	A"	609	580	101.51
16	A"	517	493	2.45
17	A"	243	231	0.06
18	A"	37	35	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.594	0.000
C2	-0.295	-0.897	0.000
O3	0.809	-1.639	0.000
O4	-1.417	-1.294	0.000
F5	-0.998	1.339	0.000
F6	0.809	0.878	1.076
F7	0.809	0.878	-1.076
H8	0.537	-2.567	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5396	2.3468	2.4138	1.3157	1.3263	1.3263	3.1934
C2	1.5396		1.3301	1.1899	2.3440	2.3510	2.3510	1.8660
O3	2.3468	1.3301		2.2528	3.4830	2.7368	2.7368	0.9675
O4	2.4138	1.1899	2.2528		2.6659	3.2905	3.2905	2.3327
F5	1.3157	2.3440	3.4830	2.6659		2.1526	2.1526	4.1970
F6	1.3263	2.3510	2.7368	3.2905	2.1526		2.1517	3.6193
F7	1.3263	2.3510	2.7368	3.2905	2.1526	2.1517		3.6193
H8	3.1934	1.8660	0.9675	2.3327	4.1970	3.6193	3.6193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.505	C1	C2	O4	123.837
C2	C1	F5	110.103	C2	C1	F6	110.012
C2	C1	F7	110.012	C2	O3	H8	107.564
O3	C2	O4	126.658	F5	C1	F6	109.129
F5	C1	F7	109.129	F6	C1	F7	108.423

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

using model chemistry: M06-2X/6-31G(2df,p)

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	0.356
2	C	0.362
3	O	-0.422
4	O	-0.344
5	F	-0.085
6	F	-0.107
7	F	-0.107
8	H	0.347

	x	y	z	Total
	1.062	-1.761	0.000	2.056
CHELPG
AIM
ESP

	x	y	z
x	4.792	-0.011	0.000
y	-0.011	4.779	0.000
z	0.000	0.000	3.436

<r²>	164.334
(<r²>)^1/2	12.819

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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