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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	-997.680471
Energy at 298.15K	-997.685176
Nuclear repulsion energy	193.677972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3126	2997	0.00
2	A_g	1479	1418	0.00
3	A_g	1329	1274	0.00
4	A_g	1096	1051	0.00
5	A_g	785	753	0.00
6	A_g	305	293	0.00
7	A_u	3217	3085	1.22
8	A_u	1141	1094	1.34
9	A_u	775	743	1.62
10	A_u	119	114	6.63
11	B_g	3197	3066	0.00
12	B_g	1287	1234	0.00
13	B_g	1013	972	0.00
14	B_u	3133	3005	13.78
15	B_u	1477	1416	6.51
16	B_u	1245	1194	31.96
17	B_u	747	716	86.70
18	B_u	216	207	8.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	0.000
C2	0.000	-0.760	0.000
Cl3	-1.710	1.337	0.000
Cl4	1.710	-1.337	0.000
H5	0.483	1.160	0.900
H6	0.483	1.160	-0.900
H7	-0.483	-1.160	0.900
H8	-0.483	-1.160	-0.900

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5193	1.8049	2.7057	1.0973	1.0973	2.1747	2.1747
C2	1.5193		2.7057	1.8049	2.1747	2.1747	1.0973	1.0973
Cl3	1.8049	2.7057		4.3416	2.3775	2.3775	2.9243	2.9243
Cl4	2.7057	1.8049	4.3416		2.9243	2.9243	2.3775	2.3775
H5	1.0973	2.1747	2.3775	2.9243		1.7999	2.5138	3.0917
H6	1.0973	2.1747	2.3775	2.9243	1.7999		3.0917	2.5138
H7	2.1747	1.0973	2.9243	2.3775	2.5138	3.0917		1.7999
H8	2.1747	1.0973	2.9243	2.3775	3.0917	2.5138	1.7999

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

using model chemistry: MP2/aug-cc-pVDZ

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	108.663	C1	C2	H7	111.411
C1	C2	H8	111.411	C2	C1	Cl3	108.663
C2	C1	H5	111.411	C2	C1	H6	111.411
Cl3	C1	H5	107.493	Cl3	C1	H6	107.493
Cl4	C2	H7	107.493	Cl4	C2	H8	107.493
H5	C1	H6	110.200	H7	C2	H8	110.200

	hartrees
Energy at 0K	-997.678085
Energy at 298.15K	-997.682933
HF Energy	-997.085823
Nuclear repulsion energy	201.671684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3051	0.55
2	A	3112	2984	22.31
3	A	1460	1400	0.31
4	A	1336	1281	16.27
5	A	1229	1179	0.43
6	A	1071	1027	1.51
7	A	964	924	9.05
8	A	683	655	15.65
9	A	264	253	0.84
10	A	116	111	0.79
11	B	3192	3061	2.36
12	B	3106	2979	3.76
13	B	1455	1395	11.12
14	B	1309	1256	34.39
15	B	1161	1113	0.71
16	B	901	864	16.50
17	B	706	677	21.32
18	B	414	397	7.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.300	0.697	0.904
C2	-0.300	-0.697	0.904
Cl3	-0.300	1.682	-0.475
Cl4	0.300	-1.682	-0.475
H5	0.004	1.222	1.824
H6	1.395	0.660	0.829
H7	-0.004	-1.222	1.824
H8	-1.395	-0.660	0.829

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5174	1.7983	2.7499	1.1000	1.0980	2.1498	2.1724
C2	1.5174		2.7499	1.7983	2.1498	2.1724	1.1000	1.0980
Cl3	1.7983	2.7499		3.4175	2.3644	2.3703	3.7162	2.8953
Cl4	2.7499	1.7983	3.4175		3.7162	2.8953	2.3644	2.3703
H5	1.1000	2.1498	2.3644	3.7162		1.8004	2.4446	2.5477
H6	1.0980	2.1724	2.3703	2.8953	1.8004		2.5477	3.0862
H7	2.1498	1.1000	3.7162	2.3644	2.4446	2.5477		1.8004
H8	2.1724	1.0980	2.8953	2.3703	2.5477	3.0862	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.789	C1	C2	H7	109.411
C1	C2	H8	111.315	C2	C1	Cl3	111.789
C2	C1	H5	109.411	C2	C1	H6	111.315
Cl3	C1	H5	106.848	Cl3	C1	H6	107.367
Cl4	C2	H7	106.848	Cl4	C2	H8	107.367
H5	C1	H6	109.995	H7	C2	H8	109.995

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

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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