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	hartrees
Energy at 0K	-377.217763
Energy at 298.15K	-377.222410
Nuclear repulsion energy	201.600011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	2960	0.58
2	A₁	1463	1391	104.09
3	A₁	1318	1254	145.15
4	A₁	853	811	3.91
5	A₁	602	573	21.29
6	A₂	249	236	0.00
7	E	3207	3050	4.50
7	E	3207	3050	4.51
8	E	1512	1438	0.02
8	E	1512	1438	0.02
9	E	1295	1232	248.26
9	E	1295	1232	248.28
10	E	1000	951	38.66
10	E	1000	951	38.67
11	E	539	512	1.01
11	E	539	512	1.01
12	E	361	344	0.63
12	E	361	344	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.470
C2	0.000	0.000	-0.030
H3	0.000	-1.029	1.835
H4	0.891	0.514	1.835
H5	-0.891	0.514	1.835
F6	0.000	1.250	-0.524
F7	-1.083	-0.625	-0.524
F8	1.083	-0.625	-0.524

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4997	1.0916	1.0916	1.0916	2.3533	2.3533	2.3533
C2	1.4997		2.1299	2.1299	2.1299	1.3444	1.3444	1.3444
H3	1.0916	2.1299		1.7818	1.7818	3.2800	2.6267	2.6267
H4	1.0916	2.1299	1.7818		1.7818	2.6267	3.2800	2.6267
H5	1.0916	2.1299	1.7818	1.7818		2.6267	2.6267	3.2800
F6	2.3533	1.3444	3.2800	2.6267	2.6267		2.1656	2.1656
F7	2.3533	1.3444	2.6267	3.2800	2.6267	2.1656		2.1656
F8	2.3533	1.3444	2.6267	2.6267	3.2800	2.1656	2.1656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.556	C1	C2	F7	111.556
C1	C2	F8	111.556	C2	C1	H3	109.547
C2	C1	H4	109.547	C2	C1	H5	109.547
H3	C1	H4	109.395	H3	C1	H5	109.395
H4	C1	H5	109.395	F6	C2	F7	107.309
F6	C2	F8	107.309	F7	C2	F8	107.309

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.619
2	C	0.806
3	H	0.207
4	H	0.207
5	H	0.207
6	F	-0.269
7	F	-0.269
8	F	-0.269

<r²>	92.524
(<r²>)^1/2	9.619

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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