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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	-997.728140
Energy at 298.15K	-997.732889
HF Energy	-997.050086
Nuclear repulsion energy	195.294535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3158	2982	0.00
2	A_g	1511	1427	0.00
3	A_g	1353	1277	0.00
4	A_g	1096	1035	0.00
5	A_g	811	766	0.00
6	A_g	310	293	0.00
7	A_u	3248	3068	0.29
8	A_u	1162	1097	1.46
9	A_u	785	741	2.48
10	A_u	127	120	6.91
11	B_g	3227	3048	0.00
12	B_g	1310	1238	0.00
13	B_g	1028	971	0.00
14	B_u	3165	2990	8.90
15	B_u	1514	1430	6.63
16	B_u	1270	1200	32.10
17	B_u	774	731	82.72
18	B_u	219	207	8.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.757	0.000
C2	0.000	-0.757	0.000
Cl3	-1.691	1.333	0.000
Cl4	1.691	-1.333	0.000
H5	0.486	1.152	0.890
H6	0.486	1.152	-0.890
H7	-0.486	-1.152	0.890
H8	-0.486	-1.152	-0.890

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5137	1.7859	2.6876	1.0882	1.0882	2.1612	2.1612
C2	1.5137		2.6876	1.7859	2.1612	2.1612	1.0882	1.0882
Cl3	1.7859	2.6876		4.3051	2.3587	2.3587	2.9005	2.9005
Cl4	2.6876	1.7859	4.3051		2.9005	2.9005	2.3587	2.3587
H5	1.0882	2.1612	2.3587	2.9005		1.7795	2.5004	3.0690
H6	1.0882	2.1612	2.3587	2.9005	1.7795		3.0690	2.5004
H7	2.1612	1.0882	2.9005	2.3587	2.5004	3.0690		1.7795
H8	2.1612	1.0882	2.9005	2.3587	3.0690	2.5004	1.7795

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

using model chemistry: MP2/6-31G(2df,p)

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	108.804	C1	C2	H7	111.276
C1	C2	H8	111.276	C2	C1	Cl3	108.804
C2	C1	H5	111.276	C2	C1	H6	111.276
Cl3	C1	H5	107.827	Cl3	C1	H6	107.827
Cl4	C2	H7	107.827	Cl4	C2	H8	107.827
H5	C1	H6	109.702	H7	C2	H8	109.702

	hartrees
Energy at 0K	-997.726005
Energy at 298.15K	-997.730899
HF Energy	-997.046998
Nuclear repulsion energy	203.452940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3036	0.13
2	A	3145	2971	13.59
3	A	1495	1412	0.09
4	A	1359	1284	18.20
5	A	1247	1178	0.83
6	A	1075	1015	1.22
7	A	980	926	11.08
8	A	707	668	15.20
9	A	267	252	0.95
10	A	122	115	0.81
11	B	3226	3047	0.86
12	B	3140	2966	2.40
13	B	1493	1410	10.46
14	B	1336	1262	33.48
15	B	1181	1116	0.75
16	B	917	866	18.00
17	B	732	691	17.92
18	B	419	396	6.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.697	0.898
C2	-0.295	-0.697	0.898
Cl3	-0.295	1.665	-0.473
Cl4	0.295	-1.665	-0.473
H5	-0.002	1.215	1.811
H6	1.381	0.662	0.836
H7	0.002	-1.215	1.811
H8	-1.381	-0.662	0.836

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5128	1.7790	2.7306	1.0906	1.0887	2.1383	2.1586
C2	1.5128		2.7306	1.7790	2.1383	2.1586	1.0906	1.0887
Cl3	1.7790	2.7306		3.3814	2.3459	2.3505	3.6872	2.8823
Cl4	2.7306	1.7790	3.3814		3.6872	2.8823	2.3459	2.3505
H5	1.0906	2.1383	2.3459	3.6872		1.7802	2.4298	2.5254
H6	1.0887	2.1586	2.3505	2.8823	1.7802		2.5254	3.0635
H7	2.1383	1.0906	3.6872	2.3459	2.4298	2.5254		1.7802
H8	2.1586	1.0887	2.8823	2.3505	2.5254	3.0635	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.843	C1	C2	H7	109.368
C1	C2	H8	111.099	C2	C1	Cl3	111.843
C2	C1	H5	109.368	C2	C1	H6	111.099
Cl3	C1	H5	107.221	Cl3	C1	H6	107.658
Cl4	C2	H7	107.221	Cl4	C2	H8	107.658
H5	C1	H6	109.550	H7	C2	H8	109.550

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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