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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-997.948449
Energy at 298.15K	-997.942594
Nuclear repulsion energy	194.497000

	hartrees
Energy at 0K	-997.946164
Energy at 298.15K	-997.951386
HF Energy	-997.029236
Nuclear repulsion energy	201.627300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3334	3334	1.27
2	A	3274	3274	31.47
3	A	1616	1616	0.02
4	A	1481	1481	31.63
5	A	1350	1350	0.77
6	A	1132	1132	0.63
7	A	1035	1035	16.57
8	A	714	714	31.44
9	A	279	279	0.94
10	A	122	122	1.40
11	B	3346	3346	7.63
12	B	3262	3262	4.72
13	B	1609	1609	9.51
14	B	1452	1452	57.35
15	B	1274	1274	0.82
16	B	980	980	20.36
17	B	745	745	42.93
18	B	440	440	9.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.697	0.882
C2	-0.299	-0.697	0.882
Cl3	-0.299	1.710	-0.464
Cl4	0.299	-1.710	-0.464
H5	0.019	1.201	1.799
H6	1.378	0.664	0.806
H7	-0.019	-1.201	1.799
H8	-1.378	-0.664	0.806

All results from a given calculation for CH₂ClCH₂Cl (Ethane, 1,2-dichloro-)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5171	1.7879	2.7580	1.0836	1.0814	2.1322	2.1613
C2	1.5171		2.7580	1.7879	2.1322	2.1613	1.0836	1.0814
Cl3	1.7879	2.7580		3.4724	2.3415	2.3495	3.6983	2.9011
Cl4	2.7580	1.7879	3.4724		3.6983	2.9011	2.3415	2.3495
H5	1.0836	2.1322	2.3415	3.6983		1.7659	2.4028	2.5332
H6	1.0814	2.1613	2.3495	2.9011	1.7659		2.5332	3.0589
H7	2.1322	1.0836	3.6983	2.3415	2.4028	2.5332		1.7659
H8	2.1613	1.0814	2.9011	2.3495	2.5332	3.0589	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.869	C1	C2	H7	109.003
C1	C2	H8	111.455	C2	C1	Cl3	112.869
C2	C1	H5	109.003	C2	C1	H6	111.455
Cl3	C1	H5	106.681	Cl3	C1	H6	107.369
Cl4	C2	H7	106.681	Cl4	C2	H8	107.369
H5	C1	H6	109.308	H7	C2	H8	109.308

All results from a given calculation for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂ClCH₂Cl (Ethane, 1,2-dichloro-)