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	hartrees
Energy at 0K	-375.413691
Energy at 298.15K	-375.418280
Nuclear repulsion energy	199.203058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	2991	0.00
2	A₁	1489	1425	55.74
3	A₁	1309	1253	202.73
4	A₁	825	789	2.12
5	A₁	564	540	27.40
6	A₂	268	257	0.00
7	E	3211	3072	2.07
7	E	3211	3072	2.08
8	E	1548	1481	0.23
8	E	1548	1481	0.24
9	E	1325	1268	212.86
9	E	1325	1268	212.76
10	E	1029	984	28.95
10	E	1029	984	28.98
11	E	513	490	3.18
11	E	513	490	3.19
12	E	336	321	0.52
12	E	336	321	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.467
C2	0.000	0.000	-0.025
H3	0.000	-1.026	1.830
H4	0.889	0.513	1.830
H5	-0.889	0.513	1.830
F6	0.000	1.275	-0.524
F7	-1.104	-0.638	-0.524
F8	1.104	-0.638	-0.524

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4914	1.0886	1.0886	1.0886	2.3640	2.3640	2.3640
C2	1.4914		2.1194	2.1194	2.1194	1.3695	1.3695	1.3695
H3	1.0886	2.1194		1.7775	1.7775	3.2918	2.6287	2.6287
H4	1.0886	2.1194	1.7775		1.7775	2.6287	3.2918	2.6287
H5	1.0886	2.1194	1.7775	1.7775		2.6287	2.6287	3.2918
F6	2.3640	1.3695	3.2918	2.6287	2.6287		2.2088	2.2088
F7	2.3640	1.3695	2.6287	3.2918	2.6287	2.2088		2.2088
F8	2.3640	1.3695	2.6287	2.6287	3.2918	2.2088	2.2088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.377	C1	C2	F7	111.377
C1	C2	F8	111.377	C2	C1	H3	109.482
C2	C1	H4	109.482	C2	C1	H5	109.482
H3	C1	H4	109.461	H3	C1	H5	109.461
H4	C1	H5	109.461	F6	C2	F7	107.500
F6	C2	F8	107.500	F7	C2	F8	107.500

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

using model chemistry: B1B95/3-21G

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	-0.704
2	C	0.807
3	H	0.253
4	H	0.253
5	H	0.253
6	F	-0.287
7	F	-0.287
8	F	-0.287

<r²>	94.264
(<r²>)^1/2	9.709

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

using model chemistry: B1B95/3-21G

States and conformations

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