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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	-992.515231
Energy at 298.15K	-992.519828
HF Energy	-992.227410
Nuclear repulsion energy	187.433310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3182	3038	0.00
2	A_g	1572	1501	0.00
3	A_g	1366	1304	0.00
4	A_g	1062	1014	0.00
5	A_g	707	675	0.00
6	A_g	284	271	0.00
7	A_u	3274	3126	0.58
8	A_u	1168	1115	0.61
9	A_u	802	766	4.60
10	A_u	115	110	9.56
11	B_g	3253	3106	0.00
12	B_g	1361	1299	0.00
13	B_g	994	949	0.00
14	B_u	3190	3046	3.64
15	B_u	1573	1502	12.30
16	B_u	1291	1233	33.84
17	B_u	661	631	79.41
18	B_u	207	198	12.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.758	0.000
C2	0.000	-0.758	0.000
Cl3	-1.825	1.328	0.000
Cl4	1.825	-1.328	0.000
H5	0.444	1.176	0.900
H6	0.444	1.176	-0.900
H7	-0.444	-1.176	0.900
H8	-0.444	-1.176	-0.900

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5162	1.9120	2.7717	1.0868	1.0868	2.1791	2.1791
C2	1.5162		2.7717	1.9120	2.1791	2.1791	1.0868	1.0868
Cl3	1.9120	2.7717		4.5142	2.4453	2.4453	2.9982	2.9982
Cl4	2.7717	1.9120	4.5142		2.9982	2.9982	2.4453	2.4453
H5	1.0868	2.1791	2.4453	2.9982		1.7993	2.5145	3.0919
H6	1.0868	2.1791	2.4453	2.9982	1.7993		3.0919	2.5145
H7	2.1791	1.0868	2.9982	2.4453	2.5145	3.0919		1.7993
H8	2.1791	1.0868	2.9982	2.4453	3.0919	2.5145	1.7993

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

using model chemistry: MP2=FULL/3-21G

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	107.335	C1	C2	H7	112.638
C1	C2	H8	112.638	C2	C1	Cl3	107.335
C2	C1	H5	112.638	C2	C1	H6	112.638
Cl3	C1	H5	105.957	Cl3	C1	H6	105.957
Cl4	C2	H7	105.957	Cl4	C2	H8	105.957
H5	C1	H6	111.749	H7	C2	H8	111.749

	hartrees
Energy at 0K	-992.511732
Energy at 298.15K	-992.516476
HF Energy	-992.223267
Nuclear repulsion energy	195.495081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3088	0.01
2	A	3163	3020	7.11
3	A	1554	1483	0.29
4	A	1381	1319	16.20
5	A	1248	1191	0.74
6	A	1050	1003	1.65
7	A	954	911	10.40
8	A	607	580	17.30
9	A	262	250	1.25
10	A	108	103	1.28
11	B	3245	3099	0.40
12	B	3158	3015	1.63
13	B	1557	1487	14.32
14	B	1363	1301	37.28
15	B	1191	1137	0.68
16	B	900	859	16.83
17	B	636	608	21.04
18	B	401	383	9.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.319	0.688	0.958
C2	-0.319	-0.688	0.958
Cl3	-0.319	1.733	-0.497
Cl4	0.319	-1.733	-0.497
H5	0.034	1.243	1.852
H6	1.400	0.647	0.846
H7	-0.034	-1.243	1.852
H8	-1.400	-0.647	0.846

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5159	1.9018	2.8247	1.0902	1.0875	2.1570	2.1785
C2	1.5159		2.8247	1.9018	2.1570	2.1785	1.0902	1.0875
Cl3	1.9018	2.8247		3.5250	2.4251	2.4363	3.8026	2.9389
Cl4	2.8247	1.9018	3.5250		3.8026	2.9389	2.4251	2.4363
H5	1.0902	2.1570	2.4251	3.8026		1.7980	2.4879	2.5771
H6	1.0875	2.1785	2.4363	2.9389	1.7980		2.5771	3.0836
H7	2.1570	1.0902	3.8026	2.4251	2.4879	2.5771		1.7980
H8	2.1785	1.0875	2.9389	2.4363	2.5771	3.0836	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	110.979	C1	C2	H7	110.659
C1	C2	H8	112.569	C2	C1	Cl3	110.979
C2	C1	H5	110.659	C2	C1	H6	112.569
Cl3	C1	H5	105.036	Cl3	C1	H6	105.939
Cl4	C2	H7	105.036	Cl4	C2	H8	105.939
H5	C1	H6	111.304	H7	C2	H8	111.304

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

using model chemistry: MP2=FULL/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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