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	hartrees
Energy at 0K	-372.117744
Energy at 298.15K	-372.121493
Nuclear repulsion energy	190.165100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	2969	0.11
2	A₁	1471	1361	3.09
3	A₁	1133	1048	116.08
4	A₁	768	711	2.76
5	A₁	501	464	6.95
6	A₂	121	112	0.00
7	E	3383	3130	0.49
7	E	3383	3130	0.49
8	E	1617	1496	0.81
8	E	1617	1496	0.81
9	E	1279	1183	127.03
9	E	1279	1183	127.03
10	E	965	893	8.85
10	E	965	893	8.85
11	E	454	420	1.00
11	E	454	420	1.00
12	E	303	281	0.23
12	E	303	281	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.570
C2	0.000	0.000	-0.049
H3	0.000	-1.044	1.942
H4	0.904	0.522	1.942
H5	-0.904	0.522	1.942
F6	0.000	1.331	-0.554
F7	-1.152	-0.665	-0.554
F8	1.152	-0.665	-0.554

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.6186	1.1082	1.1082	1.1082	2.5061	2.5061	2.5061
C2	1.6186		2.2480	2.2480	2.2480	1.4232	1.4232	1.4232
H3	1.1082	2.2480		1.8078	1.8078	3.4449	2.7752	2.7752
H4	1.1082	2.2480	1.8078		1.8078	2.7752	3.4449	2.7752
H5	1.1082	2.2480	1.8078	1.8078		2.7752	2.7752	3.4449
F6	2.5061	1.4232	3.4449	2.7752	2.7752		2.3046	2.3046
F7	2.5061	1.4232	2.7752	3.4449	2.7752	2.3046		2.3046
F8	2.5061	1.4232	2.7752	2.7752	3.4449	2.3046	2.3046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.785	C1	C2	F7	110.785
C1	C2	F8	110.785	C2	C1	H3	109.638
C2	C1	H4	109.638	C2	C1	H5	109.638
H3	C1	H4	109.304	H3	C1	H5	109.304
H4	C1	H5	109.304	F6	C2	F7	108.126
F6	C2	F8	108.126	F7	C2	F8	108.126

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

using model chemistry: BLYP/STO-3G

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	-0.241
2	C	0.236
3	H	0.084
4	H	0.084
5	H	0.084
6	F	-0.082
7	F	-0.082
8	F	-0.082

<r²>	100.539
(<r²>)^1/2	10.027

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

using model chemistry: BLYP/STO-3G

States and conformations

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