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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	-997.661261
Energy at 298.15K	-997.666045
HF Energy	-997.038702
Nuclear repulsion energy	194.999065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3201	2982	0.00
2	A_g	1547	1441	0.00
3	A_g	1426	1328	0.00
4	A_g	1110	1034	0.00
5	A_g	826	770	0.00
6	A_g	314	292	0.00
7	A_u	3283	3058	4.28
8	A_u	1195	1114	2.12
9	A_u	802	747	1.34
10	A_u	123	114	6.90
11	B_g	3262	3039	0.00
12	B_g	1342	1250	0.00
13	B_g	1066	993	0.00
14	B_u	3207	2987	17.16
15	B_u	1547	1441	6.23
16	B_u	1329	1238	47.03
17	B_u	779	726	77.43
18	B_u	223	208	9.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.472	0.593	0.000
C2	-0.472	-0.593	0.000
Cl3	-0.472	2.110	0.000
Cl4	0.472	-2.110	0.000
H5	1.098	0.589	0.884
H6	1.098	0.589	-0.884
H7	-1.098	-0.589	0.884
H8	-1.098	-0.589	-0.884

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5147	1.7863	2.7023	1.0835	1.0835	2.1543	2.1543
C2	1.5147		2.7023	1.7863	2.1543	2.1543	1.0835	1.0835
Cl3	1.7863	2.7023		4.3234	2.3579	2.3579	2.9076	2.9076
Cl4	2.7023	1.7863	4.3234		2.9076	2.9076	2.3579	2.3579
H5	1.0835	2.1543	2.3579	2.9076		1.7674	2.4925	3.0555
H6	1.0835	2.1543	2.3579	2.9076	1.7674		3.0555	2.4925
H7	2.1543	1.0835	2.9076	2.3579	2.4925	3.0555		1.7674
H8	2.1543	1.0835	2.9076	2.3579	3.0555	2.4925	1.7674

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

using model chemistry: MP3=FULL/6-31+G**

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	109.622	C1	C2	H7	110.938
C1	C2	H8	110.938	C2	C1	Cl3	109.622
C2	C1	H5	110.938	C2	C1	H6	110.938
Cl3	C1	H5	107.978	Cl3	C1	H6	107.978
Cl4	C2	H7	107.978	Cl4	C2	H8	107.978
H5	C1	H6	109.292	H7	C2	H8	109.292

	hartrees
Energy at 0K	-997.658851
Energy at 298.15K	-997.663772
HF Energy	-997.035618
Nuclear repulsion energy	202.563749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3026	1.41
2	A	3189	2970	23.39
3	A	1529	1424	0.04
4	A	1415	1318	24.05
5	A	1280	1193	1.03
6	A	1099	1024	0.47
7	A	1007	938	8.68
8	A	705	657	16.58
9	A	269	250	0.58
10	A	120	112	0.89
11	B	3260	3037	5.17
12	B	3181	2963	4.24
13	B	1523	1419	11.46
14	B	1396	1300	43.23
15	B	1211	1128	1.48
16	B	939	875	15.63
17	B	735	684	20.02
18	B	424	395	6.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	0.698	0.893
C2	-0.292	-0.698	0.893
Cl3	-0.292	1.686	-0.471
Cl4	0.292	-1.686	-0.471
H5	-0.006	1.201	1.808
H6	1.375	0.665	0.839
H7	0.006	-1.201	1.808
H8	-1.375	-0.665	0.839

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5130	1.7828	2.7466	1.0860	1.0844	2.1271	2.1540
C2	1.5130		2.7466	1.7828	2.1271	2.1540	1.0860	1.0844
Cl3	1.7828	2.7466		3.4229	2.3472	2.3533	3.6903	2.9016
Cl4	2.7466	1.7828	3.4229		3.6903	2.9016	2.3472	2.3533
H5	1.0860	2.1271	2.3472	3.6903		1.7698	2.4022	2.5087
H6	1.0844	2.1540	2.3533	2.9016	1.7698		2.5087	3.0546
H7	2.1271	1.0860	3.6903	2.3472	2.4022	2.5087		1.7698
H8	2.1540	1.0844	2.9016	2.3533	2.5087	3.0546	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.638	C1	C2	H7	108.741
C1	C2	H8	110.974	C2	C1	Cl3	112.638
C2	C1	H5	108.741	C2	C1	H6	110.974
Cl3	C1	H5	107.298	Cl3	C1	H6	107.826
Cl4	C2	H7	107.298	Cl4	C2	H8	107.826
H5	C1	H6	109.256	H7	C2	H8	109.256

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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