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	hartrees
Energy at 0K	-377.508475
Energy at 298.15K	-377.512956
Nuclear repulsion energy	199.242587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2996	2979	1.62
2	A₁	1382	1375	42.06
3	A₁	1226	1219	165.76
4	A₁	796	791	2.55
5	A₁	574	570	15.99
6	A₂	223	222	0.00
7	E	3078	3061	7.18
7	E	3078	3061	7.19
8	E	1448	1440	0.08
8	E	1448	1440	0.08
9	E	1189	1182	184.12
9	E	1189	1182	184.10
10	E	939	933	59.41
10	E	939	933	59.45
11	E	517	515	0.26
11	E	517	515	0.26
12	E	346	344	0.45
12	E	346	344	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.489
C2	0.000	0.000	-0.031
H3	0.000	-1.035	1.856
H4	0.897	0.518	1.856
H5	-0.897	0.518	1.856
F6	0.000	1.265	-0.530
F7	-1.096	-0.633	-0.530
F8	1.096	-0.633	-0.530

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5201	1.0983	1.0983	1.0983	2.3834	2.3834	2.3834
C2	1.5201		2.1519	2.1519	2.1519	1.3604	1.3604	1.3604
H3	1.0983	2.1519		1.7933	1.7933	3.3147	2.6565	2.6565
H4	1.0983	2.1519	1.7933		1.7933	2.6565	3.3147	2.6565
H5	1.0983	2.1519	1.7933	1.7933		2.6565	2.6565	3.3147
F6	2.3834	1.3604	3.3147	2.6565	2.6565		2.1916	2.1916
F7	2.3834	1.3604	2.6565	3.3147	2.6565	2.1916		2.1916
F8	2.3834	1.3604	2.6565	2.6565	3.3147	2.1916	2.1916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.550	C1	C2	F7	111.550
C1	C2	F8	111.550	C2	C1	H3	109.490
C2	C1	H4	109.490	C2	C1	H5	109.490
H3	C1	H4	109.453	H3	C1	H5	109.453
H4	C1	H5	109.453	F6	C2	F7	107.314
F6	C2	F8	107.314	F7	C2	F8	107.314

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.448
2	C	0.192
3	H	0.136
4	H	0.136
5	H	0.136
6	F	-0.051
7	F	-0.051
8	F	-0.051

<r²>	94.445
(<r²>)^1/2	9.718

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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