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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	-997.783775
Energy at 298.15K	-997.788574
HF Energy	-997.095220
Nuclear repulsion energy	195.310552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3144	2978	0.00
2	A_g	1523	1442	0.00
3	A_g	1407	1332	0.00
4	A_g	1106	1048	0.00
5	A_g	825	781	0.00
6	A_g	314	297	0.00
7	A_u	3231	3060	4.61
8	A_u	1209	1145	4.75
9	A_u	801	759	3.99
10	A_u	133	126	6.72
11	B_g	3210	3040	0.00
12	B_g	1346	1275	0.00
13	B_g	1061	1005	0.00
14	B_u	3152	2985	18.16
15	B_u	1524	1443	7.50
16	B_u	1322	1252	38.81
17	B_u	781	739	79.49
18	B_u	223	211	9.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.756	0.000
C2	0.000	-0.756	0.000
Cl3	-1.684	1.344	0.000
Cl4	1.684	-1.344	0.000
H5	0.492	1.146	0.889
H6	0.492	1.146	-0.889
H7	-0.492	-1.146	0.889
H8	-0.492	-1.146	-0.889

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5121	1.7835	2.6916	1.0885	1.0885	2.1565	2.1565
C2	1.5121		2.6916	1.7835	2.1565	2.1565	1.0885	1.0885
Cl3	1.7835	2.6916		4.3087	2.3591	2.3591	2.8999	2.8999
Cl4	2.6916	1.7835	4.3087		2.8999	2.8999	2.3591	2.3591
H5	1.0885	2.1565	2.3591	2.8999		1.7784	2.4943	3.0634
H6	1.0885	2.1565	2.3591	2.8999	1.7784		3.0634	2.4943
H7	2.1565	1.0885	2.8999	2.3591	2.4943	3.0634		1.7784
H8	2.1565	1.0885	2.8999	2.3591	3.0634	2.4943	1.7784

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

using model chemistry: MP2=FULL/6-311G*

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	109.239	C1	C2	H7	110.988
C1	C2	H8	110.988	C2	C1	Cl3	109.239
C2	C1	H5	110.988	C2	C1	H6	110.988
Cl3	C1	H5	107.992	Cl3	C1	H6	107.992
Cl4	C2	H7	107.992	Cl4	C2	H8	107.992
H5	C1	H6	109.545	H7	C2	H8	109.545

	hartrees
Energy at 0K	-997.781440
Energy at 298.15K	-997.786383
HF Energy	-997.092225
Nuclear repulsion energy	203.102848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3028	1.14
2	A	3132	2966	24.72
3	A	1507	1428	0.62
4	A	1405	1331	20.73
5	A	1282	1214	1.97
6	A	1097	1039	0.25
7	A	1000	947	12.10
8	A	708	671	15.92
9	A	274	260	0.80
10	A	129	122	0.76
11	B	3208	3038	5.22
12	B	3126	2960	4.62
13	B	1503	1424	12.88
14	B	1386	1313	33.02
15	B	1217	1153	3.35
16	B	937	887	22.73
17	B	736	697	19.44
18	B	427	404	6.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.695	0.892
C2	-0.295	-0.695	0.892
Cl3	-0.295	1.677	-0.470
Cl4	0.295	-1.677	-0.470
H5	0.004	1.206	1.811
H6	1.382	0.656	0.826
H7	-0.004	-1.206	1.811
H8	-1.382	-0.656	0.826

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5102	1.7792	2.7345	1.0912	1.0891	2.1323	2.1544
C2	1.5102		2.7345	1.7792	2.1323	2.1544	1.0912	1.0891
Cl3	1.7792	2.7345		3.4048	2.3479	2.3523	3.6868	2.8808
Cl4	2.7345	1.7792	3.4048		3.6868	2.8808	2.3479	2.3523
H5	1.0912	2.1323	2.3479	3.6868		1.7805	2.4111	2.5210
H6	1.0891	2.1544	2.3523	2.8808	1.7805		2.5210	3.0590
H7	2.1323	1.0912	3.6868	2.3479	2.4111	2.5210		1.7805
H8	2.1544	1.0891	2.8808	2.3523	2.5210	3.0590	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.206	C1	C2	H7	109.044
C1	C2	H8	110.919	C2	C1	Cl3	112.206
C2	C1	H5	109.044	C2	C1	H6	110.919
Cl3	C1	H5	107.330	Cl3	C1	H6	107.752
Cl4	C2	H7	107.330	Cl4	C2	H8	107.752
H5	C1	H6	109.497	H7	C2	H8	109.497

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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