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	hartrees
Energy at 0K	-377.608147
Energy at 298.15K	-377.612619
Nuclear repulsion energy	198.286606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2996	2989	1.80
2	A₁	1401	1398	55.67
3	A₁	1223	1220	193.69
4	A₁	782	780	6.71
5	A₁	568	567	18.36
6	A₂	235	235	0.00
7	E	3070	3062	10.06
7	E	3070	3062	10.07
8	E	1464	1460	1.08
8	E	1464	1460	1.08
9	E	1178	1175	193.84
9	E	1178	1175	193.83
10	E	922	919	100.18
10	E	922	919	100.24
11	E	510	509	0.21
11	E	510	509	0.21
12	E	348	347	0.47
12	E	348	347	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.490
C2	0.000	0.000	-0.024
H3	0.000	-1.033	1.859
H4	0.894	0.516	1.859
H5	-0.894	0.516	1.859
F6	0.000	1.274	-0.532
F7	-1.103	-0.637	-0.532
F8	1.103	-0.637	-0.532

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5135	1.0967	1.0967	1.0967	2.3898	2.3898	2.3898
C2	1.5135		2.1475	2.1475	2.1475	1.3715	1.3715	1.3715
H3	1.0967	2.1475		1.7886	1.7886	3.3224	2.6632	2.6632
H4	1.0967	2.1475	1.7886		1.7886	2.6632	3.3224	2.6632
H5	1.0967	2.1475	1.7886	1.7886		2.6632	2.6632	3.3224
F6	2.3898	1.3715	3.3224	2.6632	2.6632		2.2062	2.2062
F7	2.3898	1.3715	2.6632	3.3224	2.6632	2.2062		2.2062
F8	2.3898	1.3715	2.6632	2.6632	3.3224	2.2062	2.2062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.764	C1	C2	F7	111.764
C1	C2	F8	111.764	C2	C1	H3	109.682
C2	C1	H4	109.682	C2	C1	H5	109.682
H3	C1	H4	109.259	H3	C1	H5	109.259
H4	C1	H5	109.259	F6	C2	F7	107.084
F6	C2	F8	107.084	F7	C2	F8	107.084

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

using model chemistry: BLYP/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	-0.679
2	C	0.584
3	H	0.226
4	H	0.226
5	H	0.226
6	F	-0.194
7	F	-0.194
8	F	-0.194

<r²>	95.558
(<r²>)^1/2	9.775

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

using model chemistry: BLYP/6-311G*

States and conformations

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