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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	-107.683675
Energy at 298.15K	-107.688279
HF Energy	-107.439821
Nuclear repulsion energy	87.205280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3125	3010	0.00
2	A_g	1528	1472	0.00
3	A_g	1382	1331	0.00
4	A_g	1077	1037	0.00
5	A_g	722	696	0.00
6	A_g	283	273	0.00
7	A_u	3230	3111	18.07
8	A_u	1158	1116	0.43
9	A_u	817	786	4.29
10	A_u	119	114	8.70
11	B_g	3211	3092	0.00
12	B_g	1323	1274	0.00
13	B_g	1025	987	0.00
14	B_u	3132	3016	29.40
15	B_u	1523	1466	7.18
16	B_u	1311	1263	32.61
17	B_u	670	645	63.76
18	B_u	207	199	12.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.769	0.000
C2	0.000	-0.769	0.000
Cl3	-1.800	1.361	0.000
Cl4	1.800	-1.361	0.000
H5	0.461	1.185	0.905
H6	0.461	1.185	-0.905
H7	-0.461	-1.185	0.905
H8	-0.461	-1.185	-0.905

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5377	1.8946	2.7884	1.0972	1.0972	2.2018	2.2018
C2	1.5377		2.7884	1.8946	2.2018	2.2018	1.0972	1.0972
Cl3	1.8946	2.7884		4.5128	2.4411	2.4411	3.0155	3.0155
Cl4	2.7884	1.8946	4.5128		3.0155	3.0155	2.4411	2.4411
H5	1.0972	2.2018	2.4411	3.0155		1.8091	2.5429	3.1207
H6	1.0972	2.2018	2.4411	3.0155	1.8091		3.1207	2.5429
H7	2.2018	1.0972	3.0155	2.4411	2.5429	3.1207		1.8091
H8	2.2018	1.0972	3.0155	2.4411	3.1207	2.5429	1.8091

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

using model chemistry: MP2/LANL2DZ

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	108.215	C1	C2	H7	112.290
C1	C2	H8	112.290	C2	C1	Cl3	108.215
C2	C1	H5	112.290	C2	C1	H6	112.290
Cl3	C1	H5	106.285	Cl3	C1	H6	106.285
Cl4	C2	H7	106.285	Cl4	C2	H8	106.285
H5	C1	H6	111.064	H7	C2	H8	111.064

	hartrees
Energy at 0K	-107.680821
Energy at 298.15K	-107.685570
HF Energy	-107.435952
Nuclear repulsion energy	88.163041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3074	3.12
2	A	3109	2994	39.88
3	A	1503	1448	0.89
4	A	1381	1330	14.22
5	A	1238	1193	0.23
6	A	1071	1032	0.97
7	A	981	945	7.40
8	A	615	592	14.19
9	A	259	249	1.07
10	A	114	110	1.34
11	B	3202	3084	14.65
12	B	3102	2987	8.02
13	B	1498	1443	8.93
14	B	1378	1327	32.87
15	B	1173	1130	0.68
16	B	920	886	13.31
17	B	645	621	17.43
18	B	399	385	9.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.316	0.700	0.937
C2	-0.316	-0.700	0.937
Cl3	-0.316	1.758	-0.489
Cl4	0.316	-1.758	-0.489
H5	0.030	1.240	1.853
H6	1.409	0.662	0.834
H7	-0.030	-1.240	1.853
H8	-1.409	-0.662	0.834

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5366	1.8849	2.8417	1.1004	1.0979	2.1727	2.2003
C2	1.5366		2.8417	1.8849	2.1727	2.2003	1.1004	1.0979
Cl3	1.8849	2.8417		3.5718	2.4228	2.4347	3.8144	2.9663
Cl4	2.8417	1.8849	3.5718		3.8144	2.9663	2.4228	2.4347
H5	1.1004	2.1727	2.4228	3.8144		1.8089	2.4804	2.5926
H6	1.0979	2.2003	2.4347	2.9663	1.8089		2.5926	3.1128
H7	2.1727	1.1004	3.8144	2.4228	2.4804	2.5926		1.8089
H8	2.2003	1.0979	2.9663	2.4347	2.5926	3.1128	1.8089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.910	C1	C2	H7	109.860
C1	C2	H8	112.200	C2	C1	Cl3	111.910
C2	C1	H5	109.860	C2	C1	H6	112.200
Cl3	C1	H5	105.468	Cl3	C1	H6	106.412
Cl4	C2	H7	105.468	Cl4	C2	H8	106.412
H5	C1	H6	110.746	H7	C2	H8	110.746

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

using model chemistry: MP2/LANL2DZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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