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	hartrees
Energy at 0K	-377.472087
Energy at 298.15K	-377.476744
Nuclear repulsion energy	201.679425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	2960	0.50
2	A₁	1455	1384	111.07
3	A₁	1314	1250	139.94
4	A₁	853	811	3.63
5	A₁	603	574	21.43
6	A₂	245	233	0.00
7	E	3210	3054	4.08
7	E	3210	3054	4.08
8	E	1501	1428	0.01
8	E	1501	1428	0.01
9	E	1292	1229	250.58
9	E	1292	1229	250.57
10	E	996	948	35.81
10	E	996	948	35.81
11	E	540	513	1.00
11	E	540	513	1.00
12	E	362	344	0.68
12	E	362	344	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.470
C2	0.000	0.000	-0.030
H3	0.000	-1.027	1.834
H4	0.889	0.513	1.834
H5	-0.889	0.513	1.834
F6	0.000	1.250	-0.524
F7	-1.082	-0.625	-0.524
F8	1.082	-0.625	-0.524

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4996	1.0894	1.0894	1.0894	2.3532	2.3532	2.3532
C2	1.4996		2.1276	2.1276	2.1276	1.3440	1.3440	1.3440
H3	1.0894	2.1276		1.7786	1.7786	3.2775	2.6252	2.6252
H4	1.0894	2.1276	1.7786		1.7786	2.6252	3.2775	2.6252
H5	1.0894	2.1276	1.7786	1.7786		2.6252	2.6252	3.2775
F6	2.3532	1.3440	3.2775	2.6252	2.6252		2.1647	2.1647
F7	2.3532	1.3440	2.6252	3.2775	2.6252	2.1647		2.1647
F8	2.3532	1.3440	2.6252	2.6252	3.2775	2.1647	2.1647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.580	C1	C2	F7	111.580
C1	C2	F8	111.580	C2	C1	H3	109.509
C2	C1	H4	109.509	C2	C1	H5	109.509
H3	C1	H4	109.433	H3	C1	H5	109.433
H4	C1	H5	109.433	F6	C2	F7	107.283
F6	C2	F8	107.283	F7	C2	F8	107.283

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

using model chemistry: mPW1PW91/6-31G**

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	-0.487
2	C	0.801
3	H	0.169
4	H	0.169
5	H	0.169
6	F	-0.273
7	F	-0.273
8	F	-0.273

<r²>	92.425
(<r²>)^1/2	9.614

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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