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	hartrees
Energy at 0K	-375.779251
Energy at 298.15K	-375.783834
Nuclear repulsion energy	202.159889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3025	2969	0.00
2	A₁	1397	1371	180.95
3	A₁	1278	1254	72.52
4	A₁	851	835	3.25
5	A₁	593	582	19.82
6	A₂	249	245	0.00
7	E	3127	3069	0.94
7	E	3127	3069	0.94
8	E	1429	1402	0.42
8	E	1429	1402	0.42
9	E	1264	1241	249.55
9	E	1264	1241	249.58
10	E	955	937	21.02
10	E	955	937	21.02
11	E	527	517	0.69
11	E	527	517	0.69
12	E	350	344	0.81
12	E	350	344	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.459
C2	0.000	0.000	-0.029
H3	0.000	-1.035	1.829
H4	0.897	0.518	1.829
H5	-0.897	0.518	1.829
F6	0.000	1.248	-0.521
F7	-1.080	-0.624	-0.521
F8	1.080	-0.624	-0.521

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4881	1.0992	1.0992	1.0992	2.3407	2.3407	2.3407
C2	1.4881		2.1264	2.1264	2.1264	1.3412	1.3412	1.3412
H3	1.0992	2.1264		1.7933	1.7933	3.2761	2.6188	2.6188
H4	1.0992	2.1264	1.7933		1.7933	2.6188	3.2761	2.6188
H5	1.0992	2.1264	1.7933	1.7933		2.6188	2.6188	3.2761
F6	2.3407	1.3412	3.2761	2.6188	2.6188		2.1608	2.1608
F7	2.3407	1.3412	2.6188	3.2761	2.6188	2.1608		2.1608
F8	2.3407	1.3412	2.6188	2.6188	3.2761	2.1608	2.1608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.541	C1	C2	F7	111.541
C1	C2	F8	111.541	C2	C1	H3	109.627
C2	C1	H4	109.627	C2	C1	H5	109.627
H3	C1	H4	109.315	H3	C1	H5	109.315
H4	C1	H5	109.315	F6	C2	F7	107.324
F6	C2	F8	107.324	F7	C2	F8	107.324

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

using model chemistry: LSDA/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	-0.516
2	C	0.600
3	H	0.177
4	H	0.177
5	H	0.177
6	F	-0.205
7	F	-0.205
8	F	-0.205

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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