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

	hartrees
Energy at 0K	-997.582612
Energy at 298.15K	-997.587407
HF Energy	-997.036736
Nuclear repulsion energy	195.285059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3188	2985	0.00
2	A_g	1548	1449	0.00
3	A_g	1412	1323	0.00
4	A_g	1110	1039	0.00
5	A_g	831	778	0.00
6	A_g	314	294	0.00
7	A_u	3276	3068	5.35
8	A_u	1203	1126	2.03
9	A_u	801	750	2.05
10	A_u	130	122	6.85
11	B_g	3257	3050	0.00
12	B_g	1347	1262	0.00
13	B_g	1065	998	0.00
14	B_u	3195	2992	17.26
15	B_u	1549	1451	6.19
16	B_u	1319	1235	40.03
17	B_u	785	736	76.42
18	B_u	222	208	9.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.757	0.000
C2	0.000	-0.757	0.000
Cl3	-1.681	1.351	0.000
Cl4	1.681	-1.351	0.000
H5	0.494	1.144	0.886
H6	0.494	1.144	-0.886
H7	-0.494	-1.144	0.886
H8	-0.494	-1.144	-0.886

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5133	1.7826	2.6954	1.0861	1.0861	2.1548	2.1548
C2	1.5133		2.6954	1.7826	2.1548	2.1548	1.0861	1.0861
Cl3	1.7826	2.6954		4.3123	2.3576	2.3576	2.9012	2.9012
Cl4	2.6954	1.7826	4.3123		2.9012	2.9012	2.3576	2.3576
H5	1.0861	2.1548	2.3576	2.9012		1.7717	2.4932	3.0586
H6	1.0861	2.1548	2.3576	2.9012	1.7717		3.0586	2.4932
H7	2.1548	1.0861	2.9012	2.3576	2.4932	3.0586		1.7717
H8	2.1548	1.0861	2.9012	2.3576	3.0586	2.4932	1.7717

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

using model chemistry: MP2/6-31G**

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	109.467	C1	C2	H7	110.917
C1	C2	H8	110.917	C2	C1	Cl3	109.467
C2	C1	H5	110.917	C2	C1	H6	110.917
Cl3	C1	H5	108.075	Cl3	C1	H6	108.075
Cl4	C2	H7	108.075	Cl4	C2	H8	108.075
H5	C1	H6	109.302	H7	C2	H8	109.302

	hartrees
Energy at 0K	-997.580221
Energy at 298.15K	-997.585153
HF Energy	-997.033729
Nuclear repulsion energy	202.894231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3037	1.26
2	A	3175	2974	21.83
3	A	1531	1434	0.00
4	A	1409	1319	23.83
5	A	1285	1203	1.38
6	A	1099	1029	0.49
7	A	1007	943	10.33
8	A	712	667	16.14
9	A	270	253	0.71
10	A	125	117	0.88
11	B	3253	3047	5.54
12	B	3169	2968	4.14
13	B	1526	1429	10.14
14	B	1387	1299	39.41
15	B	1217	1140	1.37
16	B	939	879	16.52
17	B	741	694	18.48
18	B	425	398	6.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	0.697	0.890
C2	-0.292	-0.697	0.890
Cl3	-0.292	1.683	-0.470
Cl4	0.292	-1.683	-0.470
H5	-0.005	1.201	1.809
H6	1.376	0.662	0.837
H7	0.005	-1.201	1.809
H8	-1.376	-0.662	0.837

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5120	1.7780	2.7416	1.0884	1.0866	2.1283	2.1525
C2	1.5120		2.7416	1.7780	2.1283	2.1525	1.0884	1.0866
Cl3	1.7780	2.7416		3.4160	2.3467	2.3519	3.6873	2.8954
Cl4	2.7416	1.7780	3.4160		3.6873	2.8954	2.3467	2.3519
H5	1.0884	2.1283	2.3467	3.6873		1.7726	2.4018	2.5093
H6	1.0866	2.1525	2.3519	2.8954	1.7726		2.5093	3.0546
H7	2.1283	1.0884	3.6873	2.3467	2.4018	2.5093		1.7726
H8	2.1525	1.0866	2.8954	2.3519	2.5093	3.0546	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.634	C1	C2	H7	108.769
C1	C2	H8	110.790	C2	C1	Cl3	112.634
C2	C1	H5	108.769	C2	C1	H6	110.790
Cl3	C1	H5	107.453	Cl3	C1	H6	107.928
Cl4	C2	H7	107.453	Cl4	C2	H8	107.928
H5	C1	H6	109.165	H7	C2	H8	109.165

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

using model chemistry: MP2/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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