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	hartrees
Energy at 0K	-527.004763
Energy at 298.15K	-527.007986
HF Energy	-527.004763
Nuclear repulsion energy	336.343008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3611	88.75
2	A'	1863	1801	281.84
3	A'	1409	1362	29.13
4	A'	1255	1213	68.57
5	A'	1203	1163	293.39
6	A'	1139	1101	307.89
7	A'	794	768	3.32
8	A'	668	645	72.11
9	A'	585	565	7.40
10	A'	422	408	0.03
11	A'	386	373	1.84
12	A'	238	230	1.35
13	A"	1171	1132	283.15
14	A"	791	765	43.34
15	A"	599	579	91.14
16	A"	505	488	2.39
17	A"	243	235	0.04
18	A"	33	32	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.594	0.000
C2	-0.294	-0.908	0.000
O3	0.813	-1.658	0.000
O4	-1.420	-1.306	0.000
F5	-1.008	1.348	0.000
F6	0.813	0.892	1.087
F7	0.813	0.892	-1.087
H8	0.542	-2.588	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5490	2.3656	2.4241	1.3288	1.3412	1.3412	3.2144
C2	1.5490		1.3367	1.1940	2.3664	2.3764	2.3764	1.8765
O3	2.3656	1.3367		2.2600	3.5140	2.7717	2.7717	0.9696
O4	2.4241	1.1940	2.2600		2.6860	3.3164	3.3164	2.3431
F5	1.3288	2.3664	3.5140	2.6860		2.1689	2.1689	4.2303
F6	1.3412	2.3764	2.7717	3.3164	2.1689		2.1738	3.6563
F7	1.3412	2.3764	2.7717	3.3164	2.1689	2.1738		3.6563
H8	3.2144	1.8765	0.9696	2.3431	4.2303	3.6563	3.6563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.898	C1	C2	O4	123.680
C2	C1	F5	110.392	C2	C1	F6	110.411
C2	C1	F7	110.411	C2	O3	H8	107.848
O3	C2	O4	126.421	F5	C1	F6	108.647
F5	C1	F7	108.647	F6	C1	F7	108.272

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

using model chemistry: B3LYP/cc-pVTZ

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	0.526
2	C	0.189
3	O	-0.232
4	O	-0.250
5	F	-0.140
6	F	-0.160
7	F	-0.160
8	H	0.229

	x	y	z	Total
	1.075	-1.906	0.000	2.188
CHELPG
AIM
ESP

	x	y	z
x	5.154	-0.006	0.000
y	-0.006	5.076	0.000
z	0.000	0.000	3.625

<r²>	167.451
(<r²>)^1/2	12.940

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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