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	hartrees
Energy at 0K	-84.355657
Energy at 298.15K	-84.360499
Nuclear repulsion energy	115.777286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	2918	3.74
2	A₁	1587	1434	93.82
3	A₁	1409	1273	177.66
4	A₁	898	811	4.58
5	A₁	640	578	31.63
6	A₂	237	214	0.00
7	E	3323	3002	17.45
7	E	3323	3002	17.45
8	E	1615	1459	0.01
8	E	1615	1459	0.01
9	E	1383	1249	302.93
9	E	1383	1249	302.93
10	E	1083	978	58.75
10	E	1083	978	58.75
11	E	582	525	2.59
11	E	582	525	2.59
12	E	387	349	0.37
12	E	387	349	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.473
C2	0.000	0.000	-0.040
H3	0.000	-1.023	1.829
H4	0.886	0.511	1.829
H5	-0.886	0.511	1.829
F6	0.000	1.236	-0.534
F7	-1.071	-0.618	-0.534
F8	1.071	-0.618	-0.534

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5126	1.0829	1.0829	1.0829	2.3572	2.3572	2.3572
C2	1.5126		2.1300	2.1300	2.1300	1.3314	1.3314	1.3314
H3	1.0829	2.1300		1.7714	1.7714	3.2690	2.6255	2.6255
H4	1.0829	2.1300	1.7714		1.7714	2.6255	3.2690	2.6255
H5	1.0829	2.1300	1.7714	1.7714		2.6255	2.6255	3.2690
F6	2.3572	1.3314	3.2690	2.6255	2.6255		2.1412	2.1412
F7	2.3572	1.3314	2.6255	3.2690	2.6255	2.1412		2.1412
F8	2.3572	1.3314	2.6255	2.6255	3.2690	2.1412	2.1412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.801	C1	C2	F7	111.801
C1	C2	F8	111.801	C2	C1	H3	109.187
C2	C1	H4	109.187	C2	C1	H5	109.187
H3	C1	H4	109.754	H3	C1	H5	109.754
H4	C1	H5	109.754	F6	C2	F7	107.045
F6	C2	F8	107.045	F7	C2	F8	107.045

All results from a given calculation for CH₃CF₃ (Ethane, 1,1,1-trifluoro-)

using model chemistry: HF/CEP-121G*

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	-0.598
2	C	0.844
3	H	0.192
4	H	0.192
5	H	0.192
6	F	-0.274
7	F	-0.274
8	F	-0.274

<r²>	77.132
(<r²>)^1/2	8.782

All results from a given calculation for CH3CF3 (Ethane, 1,1,1-trifluoro-)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for CH₃CF₃ (Ethane, 1,1,1-trifluoro-)