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	hartrees
Energy at 0K	-375.508771
Energy at 298.15K	-375.513351
Nuclear repulsion energy	198.286618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	2998	0.08
2	A₁	1492	1440	42.00
3	A₁	1288	1243	204.36
4	A₁	811	783	2.04
5	A₁	562	542	25.27
6	A₂	265	255	0.00
7	E	3181	3069	3.76
7	E	3181	3069	3.77
8	E	1554	1499	0.41
8	E	1554	1499	0.41
9	E	1310	1264	196.53
9	E	1310	1264	196.50
10	E	1022	986	38.28
10	E	1022	986	38.29
11	E	513	495	2.95
11	E	513	495	2.95
12	E	338	326	0.41
12	E	338	326	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.472
C2	0.000	0.000	-0.026
H3	0.000	-1.028	1.837
H4	0.890	0.514	1.837
H5	-0.890	0.514	1.837
F6	0.000	1.282	-0.525
F7	-1.110	-0.641	-0.525
F8	1.110	-0.641	-0.525

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4987	1.0904	1.0904	1.0904	2.3740	2.3740	2.3740
C2	1.4987		2.1275	2.1275	2.1275	1.3760	1.3760	1.3760
H3	1.0904	2.1275		1.7802	1.7802	3.3038	2.6385	2.6385
H4	1.0904	2.1275	1.7802		1.7802	2.6385	3.3038	2.6385
H5	1.0904	2.1275	1.7802	1.7802		2.6385	2.6385	3.3038
F6	2.3740	1.3760	3.3038	2.6385	2.6385		2.2208	2.2208
F7	2.3740	1.3760	2.6385	3.3038	2.6385	2.2208		2.2208
F8	2.3740	1.3760	2.6385	2.6385	3.3038	2.2208	2.2208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.273	C1	C2	F7	111.273
C1	C2	F8	111.273	C2	C1	H3	109.507
C2	C1	H4	109.507	C2	C1	H5	109.507
H3	C1	H4	109.436	H3	C1	H5	109.436
H4	C1	H5	109.436	F6	C2	F7	107.611
F6	C2	F8	107.611	F7	C2	F8	107.611

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

using model chemistry: B3LYP/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	ESP
1	C	-0.655	-0.580
2	C	0.805	0.795
3	H	0.233	0.173
4	H	0.233	0.173
5	H	0.233	0.173
6	F	-0.283	-0.244
7	F	-0.283	-0.244
8	F	-0.283	-0.244

	x	y	z	Total
	0.000	0.000	2.208	2.208
CHELPG
AIM
ESP	-0.002	0.001	2.218	2.218

<r²>	95.023
(<r²>)^1/2	9.748

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

using model chemistry: B3LYP/3-21G

States and conformations

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