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	hartrees
Energy at 0K	-377.612452
Energy at 298.15K	-377.616921
Nuclear repulsion energy	198.304897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2994	2982	1.15
2	A₁	1388	1383	57.37
3	A₁	1221	1216	193.36
4	A₁	782	779	6.49
5	A₁	568	566	18.54
6	A₂	227	227	0.00
7	E	3070	3058	7.40
7	E	3070	3058	7.40
8	E	1447	1441	0.95
8	E	1447	1441	0.95
9	E	1171	1166	197.68
9	E	1171	1166	197.66
10	E	918	914	94.72
10	E	918	914	94.77
11	E	510	508	0.20
11	E	510	508	0.20
12	E	348	346	0.51
12	E	348	346	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.490
C2	0.000	0.000	-0.023
H3	0.000	-1.033	1.856
H4	0.895	0.517	1.856
H5	-0.895	0.517	1.856
F6	0.000	1.274	-0.532
F7	-1.103	-0.637	-0.532
F8	1.103	-0.637	-0.532

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5133	1.0963	1.0963	1.0963	2.3901	2.3901	2.3901
C2	1.5133		2.1446	2.1446	2.1446	1.3716	1.3716	1.3716
H3	1.0963	2.1446		1.7900	1.7900	3.3207	2.6605	2.6605
H4	1.0963	2.1446	1.7900		1.7900	2.6605	3.3207	2.6605
H5	1.0963	2.1446	1.7900	1.7900		2.6605	2.6605	3.3207
F6	2.3901	1.3716	3.3207	2.6605	2.6605		2.2060	2.2060
F7	2.3901	1.3716	2.6605	3.3207	2.6605	2.2060		2.2060
F8	2.3901	1.3716	2.6605	2.6605	3.3207	2.2060	2.2060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.788	C1	C2	F7	111.788
C1	C2	F8	111.788	C2	C1	H3	109.496
C2	C1	H4	109.496	C2	C1	H5	109.496
H3	C1	H4	109.447	H3	C1	H5	109.447
H4	C1	H5	109.447	F6	C2	F7	107.058
F6	C2	F8	107.058	F7	C2	F8	107.058

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

using model chemistry: BLYP/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	-0.330
2	C	0.522
3	H	0.130
4	H	0.130
5	H	0.130
6	F	-0.194
7	F	-0.194
8	F	-0.194

<r²>	95.504
(<r²>)^1/2	9.773

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

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

States and conformations

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