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	hartrees
Energy at 0K	-377.419859
Energy at 298.15K	-377.424484
Nuclear repulsion energy	201.123845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	2965	0.79
2	A₁	1456	1393	89.67
3	A₁	1307	1250	156.51
4	A₁	843	807	3.84
5	A₁	598	572	20.52
6	A₂	247	236	0.00
7	E	3191	3053	5.19
7	E	3191	3053	5.19
8	E	1510	1445	0.09
8	E	1510	1445	0.09
9	E	1282	1227	242.08
9	E	1282	1227	242.06
10	E	994	951	42.93
10	E	994	951	42.93
11	E	535	512	0.85
11	E	535	512	0.85
12	E	359	344	0.65
12	E	359	344	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.473
C2	0.000	0.000	-0.030
H3	0.000	-1.029	1.839
H4	0.891	0.514	1.839
H5	-0.891	0.514	1.839
F6	0.000	1.253	-0.525
F7	-1.086	-0.627	-0.525
F8	1.086	-0.627	-0.525

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5031	1.0921	1.0921	1.0921	2.3591	2.3591	2.3591
C2	1.5031		2.1335	2.1335	2.1335	1.3478	1.3478	1.3478
H3	1.0921	2.1335		1.7822	1.7822	3.2864	2.6326	2.6326
H4	1.0921	2.1335	1.7822		1.7822	2.6326	3.2864	2.6326
H5	1.0921	2.1335	1.7822	1.7822		2.6326	2.6326	3.2864
F6	2.3591	1.3478	3.2864	2.6326	2.6326		2.1711	2.1711
F7	2.3591	1.3478	2.6326	3.2864	2.6326	2.1711		2.1711
F8	2.3591	1.3478	2.6326	2.6326	3.2864	2.1711	2.1711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.566	C1	C2	F7	111.566
C1	C2	F8	111.566	C2	C1	H3	109.577
C2	C1	H4	109.577	C2	C1	H5	109.577
H3	C1	H4	109.366	H3	C1	H5	109.366
H4	C1	H5	109.366	F6	C2	F7	107.297
F6	C2	F8	107.297	F7	C2	F8	107.297

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.615	-0.523
2	C	0.804	0.583
3	H	0.206	0.167
4	H	0.206	0.167
5	H	0.206	0.168
6	F	-0.269	-0.187
7	F	-0.269	-0.187
8	F	-0.269	-0.187

	x	y	z	Total
	0.000	0.000	2.043	2.043
CHELPG
AIM
ESP	-0.002	0.001	2.069	2.069

<r²>	92.860
(<r²>)^1/2	9.636

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

using model chemistry: B3PW91/6-31G*

States and conformations

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