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	hartrees
Energy at 0K	-526.740685
Energy at 298.15K	-526.743915
HF Energy	-526.740685
Nuclear repulsion energy	337.095669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3611	62.44
2	A'	1894	1823	295.30
3	A'	1432	1379	35.01
4	A'	1276	1228	59.03
5	A'	1224	1179	333.48
6	A'	1162	1118	327.36
7	A'	802	772	5.27
8	A'	672	647	81.30
9	A'	589	567	8.74
10	A'	426	410	0.07
11	A'	390	376	2.03
12	A'	237	228	1.22
13	A"	1196	1151	314.22
14	A"	801	771	56.23
15	A"	625	602	110.75
16	A"	509	490	1.29
17	A"	241	232	0.01
18	A"	28	27	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.592	0.000
C2	-0.292	-0.905	0.000
O3	0.811	-1.652	0.000
O4	-1.417	-1.305	0.000
F5	-1.008	1.341	0.000
F6	0.811	0.891	1.085
F7	0.811	0.891	-1.085
H8	0.543	-2.582	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5434	2.3574	2.4200	1.3270	1.3382	1.3382	3.2067
C2	1.5434		1.3322	1.1938	2.3575	2.3700	2.3700	1.8740
O3	2.3574	1.3322		2.2546	3.5027	2.7643	2.7643	0.9685
O4	2.4200	1.1938	2.2546		2.6775	3.3107	3.3107	2.3394
F5	1.3270	2.3575	3.5027	2.6775		2.1656	2.1656	4.2193
F6	1.3382	2.3700	2.7643	3.3107	2.1656		2.1692	3.6486
F7	1.3382	2.3700	2.7643	3.3107	2.1656	2.1692		3.6486
H8	3.2067	1.8740	0.9685	2.3394	4.2193	3.6486	3.6486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.910	C1	C2	O4	123.785
C2	C1	F5	110.199	C2	C1	F6	110.464
C2	C1	F7	110.464	C2	O3	H8	108.041
O3	C2	O4	126.305	F5	C1	F6	108.686
F5	C1	F7	108.686	F6	C1	F7	108.285

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

using model chemistry: B3PW91/6-311G*

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	0.649
2	C	0.281
3	O	-0.489
4	O	-0.297
5	F	-0.180
6	F	-0.194
7	F	-0.194
8	H	0.425

	x	y	z	Total
	0.974	-2.045	0.000	2.265
CHELPG
AIM
ESP

	x	y	z
x	4.610	-0.020	0.000
y	-0.020	4.389	0.000
z	0.000	0.000	3.025

<r²>	166.559
(<r²>)^1/2	12.906

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

using model chemistry: B3PW91/6-311G*

States and conformations

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