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	hartrees
Energy at 0K	-377.288779
Energy at 298.15K	-377.293284
Nuclear repulsion energy	199.444791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3009	2982	0.55
2	A₁	1378	1365	98.66
3	A₁	1240	1228	165.26
4	A₁	803	796	6.40
5	A₁	578	573	19.18
6	A₂	229	227	0.00
7	E	3097	3069	4.62
7	E	3097	3069	4.63
8	E	1432	1419	0.53
8	E	1432	1419	0.53
9	E	1184	1173	230.06
9	E	1184	1173	230.07
10	E	926	918	68.79
10	E	926	918	68.81
11	E	517	512	0.32
11	E	517	512	0.32
12	E	349	346	0.57
12	E	349	346	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.481
C2	0.000	0.000	-0.024
H3	0.000	-1.034	1.847
H4	0.896	0.517	1.847
H5	-0.896	0.517	1.847
F6	0.000	1.266	-0.529
F7	-1.096	-0.633	-0.529
F8	1.096	-0.633	-0.529

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5052	1.0974	1.0974	1.0974	2.3755	2.3755	2.3755
C2	1.5052		2.1384	2.1384	2.1384	1.3627	1.3627	1.3627
H3	1.0974	2.1384		1.7917	1.7917	3.3073	2.6478	2.6478
H4	1.0974	2.1384	1.7917		1.7917	2.6478	3.3073	2.6478
H5	1.0974	2.1384	1.7917	1.7917		2.6478	2.6478	3.3073
F6	2.3755	1.3627	3.3073	2.6478	2.6478		2.1922	2.1922
F7	2.3755	1.3627	2.6478	3.3073	2.6478	2.1922		2.1922
F8	2.3755	1.3627	2.6478	2.6478	3.3073	2.1922	2.1922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.754	C1	C2	F7	111.754
C1	C2	F8	111.754	C2	C1	H3	109.502
C2	C1	H4	109.501	C2	C1	H5	109.501
H3	C1	H4	109.441	H3	C1	H5	109.441
H4	C1	H5	109.441	F6	C2	F7	107.095
F6	C2	F8	107.095	F7	C2	F8	107.095

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

using model chemistry: PBEPBE/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	-0.390
2	C	0.494
3	H	0.149
4	H	0.149
5	H	0.149
6	F	-0.183
7	F	-0.183
8	F	-0.183

<r²>	94.495
(<r²>)^1/2	9.721

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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