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	hartrees
Energy at 0K	-375.841051
Energy at 298.15K	-375.845929
Nuclear repulsion energy	203.942375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	2925	1.91
2	A₁	1569	1425	140.62
3	A₁	1411	1282	166.21
4	A₁	904	820	5.69
5	A₁	648	589	33.40
6	A₂	240	218	0.00
7	E	3318	3013	8.07
7	E	3318	3013	8.07
8	E	1580	1435	0.27
8	E	1580	1435	0.27
9	E	1385	1258	318.28
9	E	1385	1258	318.28
10	E	1073	975	49.31
10	E	1073	975	49.31
11	E	588	534	2.72
11	E	588	534	2.72
12	E	391	355	0.47
12	E	391	355	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.466
C2	0.000	0.000	-0.030
H3	0.000	-1.027	1.825
H4	0.890	0.514	1.825
H5	-0.890	0.514	1.825
F6	0.000	1.230	-0.522
F7	-1.065	-0.615	-0.522
F8	1.065	-0.615	-0.522

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4960	1.0880	1.0880	1.0880	2.3374	2.3374	2.3374
C2	1.4960		2.1203	2.1203	2.1203	1.3248	1.3248	1.3248
H3	1.0880	2.1203		1.7790	1.7790	3.2560	2.6096	2.6096
H4	1.0880	2.1203	1.7790		1.7790	2.6096	3.2560	2.6096
H5	1.0880	2.1203	1.7790	1.7790		2.6096	2.6096	3.2560
F6	2.3374	1.3248	3.2560	2.6096	2.6096		2.1309	2.1309
F7	2.3374	1.3248	2.6096	3.2560	2.6096	2.1309		2.1309
F8	2.3374	1.3248	2.6096	2.6096	3.2560	2.1309	2.1309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.772	C1	C2	F7	111.772
C1	C2	F8	111.772	C2	C1	H3	109.261
C2	C1	H4	109.261	C2	C1	H5	109.261
H3	C1	H4	109.680	H3	C1	H5	109.680
H4	C1	H5	109.680	F6	C2	F7	107.076
F6	C2	F8	107.076	F7	C2	F8	107.076

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

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	C	-0.086	-0.485
2	C	0.698	0.906
3	H	0.065	0.147
4	H	0.065	0.146
5	H	0.065	0.146
6	F	-0.269	-0.287
7	F	-0.269	-0.287
8	F	-0.269	-0.287

<r²>	91.347
(<r²>)^1/2	9.558

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

using model chemistry: HF/cc-pVDZ

States and conformations

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