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	hartrees
Energy at 0K	-375.975235
Energy at 298.15K	-375.980113
HF Energy	-375.975235
Nuclear repulsion energy	204.537486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	2973	10.46
2	A	3286	2973	10.46
3	A	3205	2899	1.86
4	A	1601	1448	0.00
5	A	1601	1448	0.00
6	A	1573	1422	92.85
7	A	1408	1274	166.87
8	A	1376	1245	283.43
9	A	1376	1245	283.43
10	A	1079	976	50.84
11	A	1079	976	50.84
12	A	907	821	3.31
13	A	650	588	28.26
14	A	593	536	1.71
15	A	593	536	1.71
16	A	394	356	0.57
17	A	394	356	0.57
18	A	237	214	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.468	0.000	0.000
C2	0.033	0.000	0.000
H3	-1.823	-0.000	1.019
H4	-1.823	0.883	-0.510
H5	-1.823	-0.883	-0.510
F6	0.521	0.000	-1.225
F7	0.521	-1.061	0.613
F8	0.521	1.061	0.613

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5006	1.0795	1.0795	1.0795	2.3363	2.3363	2.3363
C2	1.5006		2.1177	2.1177	2.1177	1.3193	1.3193	1.3193
H3	1.0795	2.1177		1.7653	1.7653	3.2461	2.6058	2.6058
H4	1.0795	2.1177	1.7653		1.7653	2.6058	3.2461	2.6058
H5	1.0795	2.1177	1.7653	1.7653		2.6058	2.6058	3.2461
F6	2.3363	1.3193	3.2461	2.6058	2.6058		2.1226	2.1226
F7	2.3363	1.3193	2.6058	3.2461	2.6058	2.1226		2.1226
F8	2.3363	1.3193	2.6058	2.6058	3.2461	2.1226	2.1226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.734	C1	C2	F7	111.734
C1	C2	F8	111.734	C2	C1	H3	109.241
C2	C1	H4	109.241	C2	C1	H5	109.241
H3	C1	H4	109.700	H3	C1	H5	109.700
H4	C1	H5	109.700	F6	C2	F7	107.116
F6	C2	F8	107.116	F7	C2	F8	107.116

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

using model chemistry: HF/daug-cc-pVTZ

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	-2.194
2	C	2.837
3	H	0.519
4	H	0.519
5	H	0.519
6	F	-0.733
7	F	-0.733
8	F	-0.733

<r²>	91.040
(<r²>)^1/2	9.541

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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