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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	-42.835716
Energy at 298.15K	-42.840311
HF Energy	-42.606158
Nuclear repulsion energy	61.082897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3123	3018	0.00
2	A_g	1514	1463	0.00
3	A_g	1378	1331	0.00
4	A_g	1075	1039	0.00
5	A_g	730	705	0.00
6	A_g	283	273	0.00
7	A_u	3234	3125	26.34
8	A_u	1148	1110	1.67
9	A_u	804	777	5.02
10	A_u	114	110	9.21
11	B_g	3216	3108	0.00
12	B_g	1316	1272	0.00
13	B_g	1024	989	0.00
14	B_u	3129	3024	39.61
15	B_u	1507	1456	5.09
16	B_u	1304	1260	48.26
17	B_u	679	656	71.30
18	B_u	203	196	13.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.776	0.000
C2	0.000	-0.776	0.000
Cl3	-1.802	1.376	0.000
Cl4	1.802	-1.376	0.000
H5	0.468	1.192	0.910
H6	0.468	1.192	-0.910
H7	-0.468	-1.192	0.910
H8	-0.468	-1.192	-0.910

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5526	1.8988	2.8067	1.1041	1.1041	2.2181	2.2181
C2	1.5526		2.8067	1.8988	2.2181	2.2181	1.1041	1.1041
Cl3	1.8988	2.8067		4.5338	2.4519	2.4519	3.0331	3.0331
Cl4	2.8067	1.8988	4.5338		3.0331	3.0331	2.4519	2.4519
H5	1.1041	2.2181	2.4519	3.0331		1.8193	2.5609	3.1413
H6	1.1041	2.2181	2.4519	3.0331	1.8193		3.1413	2.5609
H7	2.2181	1.1041	3.0331	2.4519	2.5609	3.1413		1.8193
H8	2.2181	1.1041	3.0331	2.4519	3.1413	2.5609	1.8193

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

using model chemistry: MP2/CEP-31G

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	108.405	C1	C2	H7	112.113
C1	C2	H8	112.113	C2	C1	Cl3	108.405
C2	C1	H5	112.113	C2	C1	H6	112.113
Cl3	C1	H5	106.451	Cl3	C1	H6	106.451
Cl4	C2	H7	106.451	Cl4	C2	H8	106.451
H5	C1	H6	110.949	H7	C2	H8	110.949

	hartrees
Energy at 0K	-42.832561
Energy at 298.15K	-42.837297
HF Energy	-42.602280
Nuclear repulsion energy	62.009838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3091	5.03
2	A	3108	3003	53.16
3	A	1490	1440	0.80
4	A	1375	1328	19.20
5	A	1232	1190	0.55
6	A	1069	1033	0.36
7	A	978	945	8.88
8	A	622	601	15.68
9	A	253	245	1.01
10	A	108	105	1.49
11	B	3207	3099	20.48
12	B	3101	2996	12.59
13	B	1483	1433	7.18
14	B	1370	1324	48.84
15	B	1163	1124	1.70
16	B	919	888	16.06
17	B	652	630	22.17
18	B	395	381	8.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.707	0.933
C2	-0.321	-0.707	0.933
Cl3	-0.321	1.778	-0.487
Cl4	0.321	-1.778	-0.487
H5	0.038	1.241	1.861
H6	1.419	0.664	0.822
H7	-0.038	-1.241	1.861
H8	-1.419	-0.664	0.822

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5522	1.8909	2.8621	1.1076	1.1047	2.1873	2.2178
C2	1.5522		2.8621	1.8909	2.1873	2.2178	1.1076	1.1047
Cl3	1.8909	2.8621		3.6142	2.4350	2.4460	3.8353	2.9813
Cl4	2.8621	1.8909	3.6142		3.8353	2.9813	2.4350	2.4460
H5	1.1076	2.1873	2.4350	3.8353		1.8216	2.4834	2.6137
H6	1.1047	2.2178	2.4460	2.9813	1.8216		2.6137	3.1337
H7	2.1873	1.1076	3.8353	2.4350	2.4834	2.6137		1.8216
H8	2.2178	1.1047	2.9813	2.4460	2.6137	3.1337	1.8216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.080	C1	C2	H7	109.503
C1	C2	H8	112.081	C2	C1	Cl3	112.080
C2	C1	H5	109.503	C2	C1	H6	112.081
Cl3	C1	H5	105.606	Cl3	C1	H6	106.509
Cl4	C2	H7	105.606	Cl4	C2	H8	106.509
H5	C1	H6	110.850	H7	C2	H8	110.850

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

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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