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	hartrees
Energy at 0K	-377.423924
Energy at 298.15K	-377.428556
Nuclear repulsion energy	201.152059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2965	0.64
2	A₁	1443	1383	100.68
3	A₁	1301	1247	147.41
4	A₁	843	808	3.69
5	A₁	598	573	20.59
6	A₂	245	235	0.00
7	E	3190	3057	4.65
7	E	3190	3057	4.65
8	E	1493	1431	0.00
8	E	1493	1431	0.00
9	E	1276	1223	244.50
9	E	1276	1223	244.48
10	E	987	946	39.04
10	E	987	946	39.05
11	E	535	513	0.82
11	E	535	513	0.82
12	E	360	345	0.70
12	E	360	345	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.473
C2	0.000	0.000	-0.029
H3	0.000	-1.028	1.838
H4	0.890	0.514	1.838
H5	-0.890	0.514	1.838
F6	0.000	1.253	-0.525
F7	-1.085	-0.627	-0.525
F8	1.085	-0.627	-0.525

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5023	1.0910	1.0910	1.0910	2.3588	2.3588	2.3588
C2	1.5023		2.1317	2.1317	2.1317	1.3480	1.3480	1.3480
H3	1.0910	2.1317		1.7807	1.7807	3.2849	2.6315	2.6315
H4	1.0910	2.1317	1.7807		1.7807	2.6315	3.2849	2.6315
H5	1.0910	2.1317	1.7807	1.7807		2.6315	2.6315	3.2849
F6	2.3588	1.3480	3.2849	2.6315	2.6315		2.1710	2.1710
F7	2.3588	1.3480	2.6315	3.2849	2.6315	2.1710		2.1710
F8	2.3588	1.3480	2.6315	2.6315	3.2849	2.1710	2.1710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.585	C1	C2	F7	111.585
C1	C2	F8	111.585	C2	C1	H3	109.551
C2	C1	H4	109.551	C2	C1	H5	109.551
H3	C1	H4	109.391	H3	C1	H5	109.391
H4	C1	H5	109.391	F6	C2	F7	107.277
F6	C2	F8	107.277	F7	C2	F8	107.277

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

using model chemistry: B3PW91/6-31G**

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	-0.481
2	C	0.788
3	H	0.167
4	H	0.167
5	H	0.167
6	F	-0.269
7	F	-0.269
8	F	-0.269

<r²>	92.819
(<r²>)^1/2	9.634

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

using model chemistry: B3PW91/6-31G**

States and conformations

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