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	hartrees
Energy at 0K	-375.380015
Energy at 298.15K	-375.384610
Nuclear repulsion energy	198.621317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	2991	0.01
2	A₁	1487	1430	53.29
3	A₁	1299	1249	205.72
4	A₁	818	787	2.18
5	A₁	566	544	25.85
6	A₂	266	256	0.00
7	E	3195	3071	2.49
7	E	3195	3071	2.49
8	E	1548	1488	0.34
8	E	1548	1488	0.34
9	E	1316	1265	209.94
9	E	1316	1265	209.92
10	E	1024	985	31.84
10	E	1024	985	31.84
11	E	515	495	2.77
11	E	515	495	2.77
12	E	340	327	0.57
12	E	340	327	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.470
C2	0.000	0.000	-0.025
H3	0.000	-1.028	1.835
H4	0.891	0.514	1.835
H5	-0.891	0.514	1.835
F6	0.000	1.279	-0.525
F7	-1.108	-0.640	-0.525
F8	1.108	-0.640	-0.525

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4958	1.0911	1.0911	1.0911	2.3703	2.3703	2.3703
C2	1.4958		2.1258	2.1258	2.1258	1.3734	1.3734	1.3734
H3	1.0911	2.1258		1.7812	1.7812	3.3009	2.6361	2.6361
H4	1.0911	2.1258	1.7812		1.7812	2.6361	3.3009	2.6361
H5	1.0911	2.1258	1.7812	1.7812		2.6361	2.6361	3.3009
F6	2.3703	1.3734	3.3009	2.6361	2.6361		2.2159	2.2159
F7	2.3703	1.3734	2.6361	3.3009	2.6361	2.2159		2.2159
F8	2.3703	1.3734	2.6361	2.6361	3.3009	2.2159	2.2159

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.330	C1	C2	F7	111.330
C1	C2	F8	111.330	C2	C1	H3	109.529
C2	C1	H4	109.529	C2	C1	H5	109.529
H3	C1	H4	109.414	H3	C1	H5	109.414
H4	C1	H5	109.414	F6	C2	F7	107.550
F6	C2	F8	107.550	F7	C2	F8	107.550

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

using model chemistry: B3PW91/3-21G

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	-0.724
2	C	0.813
3	H	0.257
4	H	0.257
5	H	0.257
6	F	-0.286
7	F	-0.286
8	F	-0.286

<r²>	94.735
(<r²>)^1/2	9.733

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

using model chemistry: B3PW91/3-21G

States and conformations

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