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	hartrees
Energy at 0K	-85.618210
Energy at 298.15K	-85.622596
Nuclear repulsion energy	110.978107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3043	2965	0.53
2	A₁	1453	1416	49.61
3	A₁	1260	1228	174.17
4	A₁	760	741	11.73
5	A₁	541	527	31.05
6	A₂	211	206	0.00
7	E	3149	3069	6.17
7	E	3149	3069	6.17
8	E	1497	1459	3.87
8	E	1497	1459	3.87
9	E	1201	1170	183.66
9	E	1201	1170	183.65
10	E	931	907	103.01
10	E	931	907	103.05
11	E	483	470	1.34
11	E	483	470	1.34
12	E	335	326	1.05
12	E	335	326	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.504
C2	0.000	0.000	-0.012
H3	0.000	-1.032	1.866
H4	0.893	0.516	1.866
H5	-0.893	0.516	1.866
F6	0.000	1.305	-0.551
F7	-1.130	-0.652	-0.551
F8	1.130	-0.652	-0.551

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5162	1.0931	1.0931	1.0931	2.4338	2.4338	2.4338
C2	1.5162		2.1425	2.1425	2.1425	1.4115	1.4115	1.4115
H3	1.0931	2.1425		1.7867	1.7867	3.3610	2.6941	2.6941
H4	1.0931	2.1425	1.7867		1.7867	2.6941	3.3610	2.6941
H5	1.0931	2.1425	1.7867	1.7867		2.6941	2.6941	3.3610
F6	2.4338	1.4115	3.3610	2.6941	2.6941		2.2600	2.2600
F7	2.4338	1.4115	2.6941	3.3610	2.6941	2.2600		2.2600
F8	2.4338	1.4115	2.6941	2.6941	3.3610	2.2600	2.2600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	112.418	C1	C2	F7	112.418
C1	C2	F8	112.418	C2	C1	H3	109.321
C2	C1	H4	109.321	C2	C1	H5	109.321
H3	C1	H4	109.621	H3	C1	H5	109.621
H4	C1	H5	109.621	F6	C2	F7	106.370
F6	C2	F8	106.370	F7	C2	F8	106.370

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

using model chemistry: B3LYP/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	-0.521
2	C	0.412
3	H	0.197
4	H	0.197
5	H	0.197
6	F	-0.160
7	F	-0.160
8	F	-0.160

<r²>	82.466
(<r²>)^1/2	9.081

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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