Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Jump to S1C2

Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-638.046621
Energy at 298.15K
HF Energy	-637.088686
Nuclear repulsion energy	157.638900

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at CCSD(T)=FULL/aug-cc-pVTZ

A	B	C
1.00700	0.08048	0.07669

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	0.977	-0.528	0.000
Cl3	-1.657	-0.042	0.000
F4	2.261	-0.001	0.000
H5	0.118	1.231	0.889
H6	0.118	1.231	-0.889
H7	0.857	-1.142	0.891
H8	0.857	-1.142	-0.891

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5076	1.7844	2.3453	1.0850	1.0850	2.1524	2.1524
C2	1.5076		2.6784	1.3882	2.1497	2.1497	1.0887	1.0887
Cl3	1.7844	2.6784		3.9186	2.3587	2.3587	2.8849	2.8849
F4	2.3453	1.3882	3.9186		2.6270	2.6270	2.0168	2.0168
H5	1.0850	2.1497	2.3587	2.6270		1.7776	2.4851	3.0567
H6	1.0850	2.1497	2.3587	2.6270	1.7776		3.0567	2.4851
H7	2.1524	1.0887	2.8849	2.0168	2.4851	3.0567		1.7820
H8	2.1524	1.0887	2.8849	2.0168	3.0567	2.4851	1.7820

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	F4	108.107		C1	C2	H7	110.971
C1	C2	H8	110.971		C2	C1	Cl3	108.610
C2	C1	H5	110.975		C2	C1	H6	110.975
Cl3	C1	H5	108.084		Cl3	C1	H6	108.084
F4	C2	H7	108.423		F4	C2	H8	108.423
H5	C1	H6	110.010		H7	C2	H8	109.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability