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	hartrees
Energy at 0K	-375.844247
Energy at 298.15K	-375.849131
Nuclear repulsion energy	204.781724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	2904	2.24
2	A₁	1573	1425	99.86
3	A₁	1411	1278	158.47
4	A₁	912	826	2.30
5	A₁	650	589	26.99
6	A₂	242	219	0.00
7	E	3294	2983	11.02
7	E	3294	2983	11.02
8	E	1601	1449	0.25
8	E	1601	1449	0.25
9	E	1399	1267	262.94
9	E	1399	1267	262.94
10	E	1082	980	37.50
10	E	1082	980	37.50
11	E	592	536	2.13
11	E	592	536	2.13
12	E	390	353	0.43
12	E	390	353	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.467
C2	0.000	0.000	-0.036
H3	0.000	-1.021	1.825
H4	0.884	0.511	1.825
H5	-0.884	0.511	1.825
F6	0.000	1.224	-0.521
F7	-1.060	-0.612	-0.521
F8	1.060	-0.612	-0.521

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5027	1.0822	1.0822	1.0822	2.3338	2.3338	2.3338
C2	1.5027		2.1226	2.1226	2.1226	1.3160	1.3160	1.3160
H3	1.0822	2.1226		1.7689	1.7689	3.2465	2.6060	2.6060
H4	1.0822	2.1226	1.7689		1.7689	2.6060	3.2465	2.6060
H5	1.0822	2.1226	1.7689	1.7689		2.6060	2.6060	3.2465
F6	2.3338	1.3160	3.2465	2.6060	2.6060		2.1192	2.1192
F7	2.3338	1.3160	2.6060	3.2465	2.6060	2.1192		2.1192
F8	2.3338	1.3160	2.6060	2.6060	3.2465	2.1192	2.1192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.607	C1	C2	F7	111.607
C1	C2	F8	111.607	C2	C1	H3	109.321
C2	C1	H4	109.321	C2	C1	H5	109.321
H3	C1	H4	109.621	H3	C1	H5	109.621
H4	C1	H5	109.621	F6	C2	F7	107.254
F6	C2	F8	107.254	F7	C2	F8	107.254

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

using model chemistry: HF/6-31G(2df,p)

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	-0.527
2	C	0.645
3	H	0.173
4	H	0.173
5	H	0.173
6	F	-0.212
7	F	-0.212
8	F	-0.212

<r²>	90.572
(<r²>)^1/2	9.517

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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