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	hartrees
Energy at 0K	-278.368100
Energy at 298.15K
HF Energy	-278.368100
Nuclear repulsion energy	130.406266

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.173	0.000
C2	-0.905	1.054	0.000
H3	1.280	0.711	0.000
F4	0.323	-0.660	1.119
F5	0.323	-0.660	-1.119
H6	-1.805	0.431	0.000
H7	-0.904	1.690	0.892
H8	-0.904	1.690	-0.892

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5116	1.0976	1.3946	1.3946	2.1445	2.1459	2.1459
C2	1.5116		2.2112	2.3868	2.3868	1.0951	1.0954	1.0954
H3	1.0976	2.2112		2.0117	2.0117	3.0980	2.5540	2.5540
F4	1.3946	2.3868	2.0117		2.2376	2.6407	2.6612	3.3274
F5	1.3946	2.3868	2.0117	2.2376		2.6407	3.3274	2.6612
H6	2.1445	1.0951	3.0980	2.6407	2.6407		1.7869	1.7869
H7	2.1459	1.0954	2.5540	2.6612	3.3274	1.7869		1.7830
H8	2.1459	1.0954	2.5540	3.3274	2.6612	1.7869	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.682	C1	C2	H7	109.772
C1	C2	H8	109.772	C2	C1	H3	114.957
C2	C1	F4	110.361	C2	C1	F5	110.361
H3	C1	F4	107.040	H3	C1	F5	107.040
F4	C1	F5	106.686	H6	C2	H7	109.323
H6	C2	H8	109.323	H7	C2	H8	108.953

Number	Element	Mulliken
1	C	1.616
2	C	-1.141
3	H	0.575
4	F	-0.733
5	F	-0.733
6	H	0.098
7	H	0.159
8	H	0.159

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

using model chemistry: BLYP/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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	x	y	z	Total
	-0.392	2.307	0.000	2.340
CHELPG
AIM
ESP

	x	y	z
x	4.698	-0.249	0.000
y	-0.249	4.773	0.000
z	0.000	0.000	4.751

<r²>	74.033
(<r²>)^1/2	8.604

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

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

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