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	hartrees
Energy at 0K	-278.365321
Energy at 298.15K
HF Energy	-278.365321
Nuclear repulsion energy	132.599708

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.162	0.000
C2	-0.897	1.039	0.000
H3	1.264	0.712	0.000
F4	0.321	-0.649	1.094
F5	0.321	-0.649	-1.094
H6	-1.792	0.420	0.000
H7	-0.895	1.671	0.886
H8	-0.895	1.671	-0.886

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5013	1.0918	1.3617	1.3617	2.1286	2.1311	2.1311
C2	1.5013		2.1859	2.3518	2.3518	1.0883	1.0880	1.0880
H3	1.0918	2.1859		1.9844	1.9844	3.0700	2.5236	2.5236
F4	1.3617	2.3518	1.9844		2.1882	2.6084	2.6273	3.2834
F5	1.3617	2.3518	1.9844	2.1882		2.6084	3.2834	2.6273
H6	2.1286	1.0883	3.0700	2.6084	2.6084		1.7757	1.7757
H7	2.1311	1.0880	2.5236	2.6273	3.2834	1.7757		1.7723
H8	2.1311	1.0880	2.5236	3.2834	2.6273	1.7757	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.535	C1	C2	H7	109.749
C1	C2	H8	109.749	C2	C1	H3	113.980
C2	C1	F4	110.366	C2	C1	F5	110.366
H3	C1	F4	107.451	H3	C1	F5	107.451
F4	C1	F5	106.929	H6	C2	H7	109.357
H6	C2	H8	109.357	H7	C2	H8	109.079

Number	Element	Mulliken
1	C	1.109
2	C	-0.229
3	H	0.108
4	F	-0.605
5	F	-0.605
6	H	0.062
7	H	0.080
8	H	0.080

All results from a given calculation for CH₃CHF₂ (Ethane, 1,1-difluoro-)

using model chemistry: wB97X-D/aug-cc-pVQZ

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.350	2.223	0.000	2.251
CHELPG
AIM
ESP

<r²>	71.794
(<r²>)^1/2	8.473

All results from a given calculation for CH3CHF2 (Ethane, 1,1-difluoro-)

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CHF₂ (Ethane, 1,1-difluoro-)