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 CH₂ClCH₂Cl (Ethane, 1,2-dichloro-)

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

States and conformations

Conformer 2 (C2)

Jump to S1C1

Energy calculated at CCSD=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-998.032502
Energy at 298.15K
HF Energy	-997.134231
Nuclear repulsion energy	203.443746

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=FULL/aug-cc-pVTZ

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

A	B	C
0.33672	0.07536	0.06550

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.691	0.890
C2	-0.296	-0.691	0.890
Cl3	-0.296	1.676	-0.468
Cl4	0.296	-1.676	-0.468
H5	0.010	1.203	1.803
H6	1.376	0.652	0.816
H7	-0.010	-1.203	1.803
H8	-1.376	-0.652	0.816

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5031	1.7792	2.7288	1.0849	1.0833	2.1243	2.1457
C2	1.5031		2.7288	1.7792	2.1243	2.1457	1.0849	1.0833
Cl3	1.7792	2.7288		3.4036	2.3403	2.3436	3.6778	2.8697
Cl4	2.7288	1.7792	3.4036		3.6778	2.8697	2.3403	2.3436
H5	1.0849	2.1243	2.3403	3.6778		1.7725	2.4053	2.5172
H6	1.0833	2.1457	2.3436	2.8697	1.7725		2.5172	3.0453
H7	2.1243	1.0849	3.6778	2.3403	2.4053	2.5172		1.7725
H8	2.1457	1.0833	2.8697	2.3436	2.5172	3.0453	1.7725

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl4	112.206		C1	C2	H7	109.268
C1	C2	H8	111.083		C2	C1	Cl3	112.206
C2	C1	H5	109.268		C2	C1	H6	111.083
Cl3	C1	H5	107.086		Cl3	C1	H6	107.416
Cl4	C2	H7	107.086		Cl4	C2	H8	107.416
H5	C1	H6	109.674		H7	C2	H8	109.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability