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	hartrees
Energy at 0K	-377.236867
Energy at 298.15K	-377.241517
HF Energy	-376.985975
Nuclear repulsion energy	200.879463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	2964	0.75
2	A₁	1482	1406	78.12
3	A₁	1324	1256	155.82
4	A₁	842	799	4.69
5	A₁	599	569	22.01
6	A₂	251	239	0.00
7	E	3213	3050	5.26
7	E	3213	3050	5.27
8	E	1535	1457	0.17
8	E	1535	1457	0.18
9	E	1294	1228	229.78
9	E	1294	1228	229.78
10	E	1007	956	51.30
10	E	1007	956	51.31
11	E	536	509	1.13
11	E	536	509	1.13
12	E	363	344	0.56
12	E	363	344	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.474
C2	0.000	0.000	-0.028
H3	0.000	-1.028	1.836
H4	0.890	0.514	1.836
H5	-0.890	0.514	1.836
F6	0.000	1.256	-0.525
F7	-1.088	-0.628	-0.525
F8	1.088	-0.628	-0.525

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5016	1.0900	1.0900	1.0900	2.3607	2.3607	2.3607
C2	1.5016		2.1285	2.1285	2.1285	1.3510	1.3510	1.3510
H3	1.0900	2.1285		1.7807	1.7807	3.2851	2.6301	2.6301
H4	1.0900	2.1285	1.7807		1.7807	2.6301	3.2851	2.6301
H5	1.0900	2.1285	1.7807	1.7807		2.6301	2.6301	3.2851
F6	2.3607	1.3510	3.2851	2.6301	2.6301		2.1757	2.1757
F7	2.3607	1.3510	2.6301	3.2851	2.6301	2.1757		2.1757
F8	2.3607	1.3510	2.6301	2.6301	3.2851	2.1757	2.1757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.595	C1	C2	F7	111.595
C1	C2	F8	111.595	C2	C1	H3	109.408
C2	C1	H4	109.408	C2	C1	H5	109.408
H3	C1	H4	109.535	H3	C1	H5	109.535
H4	C1	H5	109.535	F6	C2	F7	107.267
F6	C2	F8	107.267	F7	C2	F8	107.267

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

using model chemistry: B2PLYP/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	-0.563
2	C	0.927
3	H	0.193
4	H	0.193
5	H	0.193
6	F	-0.315
7	F	-0.315
8	F	-0.315

<r²>	93.174
(<r²>)^1/2	9.653

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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