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	hartrees
Energy at 0K	-375.962549
Energy at 298.15K	-375.967459
Nuclear repulsion energy	204.826774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	2906	1.81
2	A₁	1574	1430	94.15
3	A₁	1410	1281	166.99
4	A₁	909	826	3.27
5	A₁	653	593	28.54
6	A₂	247	225	0.00
7	E	3280	2980	10.72
7	E	3280	2980	10.72
8	E	1603	1456	0.01
8	E	1603	1456	0.01
9	E	1378	1252	285.06
9	E	1378	1252	285.06
10	E	1078	980	49.05
10	E	1078	980	49.05
11	E	594	540	1.69
11	E	594	540	1.69
12	E	395	359	0.59
12	E	395	359	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.467
C2	0.000	0.000	-0.034
H3	0.000	-1.020	1.823
H4	0.883	0.510	1.823
H5	-0.883	0.510	1.823
F6	0.000	1.223	-0.521
F7	-1.059	-0.612	-0.521
F8	1.059	-0.612	-0.521

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5005	1.0801	1.0801	1.0801	2.3339	2.3339	2.3339
C2	1.5005		2.1185	2.1185	2.1185	1.3166	1.3166	1.3166
H3	1.0801	2.1185		1.7660	1.7660	3.2443	2.6047	2.6047
H4	1.0801	2.1185	1.7660		1.7660	2.6047	3.2443	2.6047
H5	1.0801	2.1185	1.7660	1.7660		2.6047	2.6047	3.2443
F6	2.3339	1.3166	3.2443	2.6047	2.6047		2.1185	2.1185
F7	2.3339	1.3166	2.6047	3.2443	2.6047	2.1185		2.1185
F8	2.3339	1.3166	2.6047	2.6047	3.2443	2.1185	2.1185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.722	C1	C2	F7	111.722
C1	C2	F8	111.722	C2	C1	H3	109.275
C2	C1	H4	109.275	C2	C1	H5	109.275
H3	C1	H4	109.667	H3	C1	H5	109.667
H4	C1	H5	109.667	F6	C2	F7	107.130
F6	C2	F8	107.130	F7	C2	F8	107.130

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.428
2	C	1.690
3	H	0.147
4	H	0.147
5	H	0.147
6	F	-0.568
7	F	-0.568
8	F	-0.568

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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