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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	-997.685954
Energy at 298.15K	-997.690735
HF Energy	-997.106755
Nuclear repulsion energy	194.726708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3155	2990	0.00
2	A_g	1512	1433	0.00
3	A_g	1397	1324	0.00
4	A_g	1102	1045	0.00
5	A_g	811	769	0.00
6	A_g	310	294	0.00
7	A_u	3242	3074	4.00
8	A_u	1182	1121	2.05
9	A_u	805	763	1.13
10	A_u	131	124	6.58
11	B_g	3221	3053	0.00
12	B_g	1325	1256	0.00
13	B_g	1047	992	0.00
14	B_u	3162	2997	16.74
15	B_u	1508	1430	4.49
16	B_u	1308	1240	46.66
17	B_u	766	726	77.88
18	B_u	221	209	9.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.474	0.587	0.000
C2	-0.474	-0.587	0.000
Cl3	-0.474	2.111	0.000
Cl4	0.474	-2.111	0.000
H5	1.099	0.584	0.888
H6	1.099	0.584	-0.888
H7	-1.099	-0.584	0.888
H8	-1.099	-0.584	-0.888

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5082	1.7947	2.6971	1.0856	1.0856	2.1524	2.1524
C2	1.5082		2.6971	1.7947	2.1524	2.1524	1.0856	1.0856
Cl3	1.7947	2.6971		4.3263	2.3645	2.3645	2.9054	2.9054
Cl4	2.6971	1.7947	4.3263		2.9054	2.9054	2.3645	2.3645
H5	1.0856	2.1524	2.3645	2.9054		1.7751	2.4894	3.0575
H6	1.0856	2.1524	2.3645	2.9054	1.7751		3.0575	2.4894
H7	2.1524	1.0856	2.9054	2.3645	2.4894	3.0575		1.7751
H8	2.1524	1.0856	2.9054	2.3645	3.0575	2.4894	1.7751

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

using model chemistry: MP2/TZVP

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	109.184	C1	C2	H7	111.121
C1	C2	H8	111.121	C2	C1	Cl3	109.184
C2	C1	H5	111.121	C2	C1	H6	111.121
Cl3	C1	H5	107.803	Cl3	C1	H6	107.803
Cl4	C2	H7	107.803	Cl4	C2	H8	107.803
H5	C1	H6	109.691	H7	C2	H8	109.691

	hartrees
Energy at 0K	-997.683586
Energy at 298.15K	-997.688509
HF Energy	-997.103546
Nuclear repulsion energy	202.373765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3039	1.30
2	A	3140	2977	23.60
3	A	1491	1414	0.27
4	A	1394	1321	22.57
5	A	1260	1194	1.35
6	A	1086	1030	0.70
7	A	990	938	8.43
8	A	698	662	17.34
9	A	274	260	0.62
10	A	125	118	0.85
11	B	3218	3050	5.01
12	B	3134	2971	4.11
13	B	1486	1408	10.19
14	B	1372	1300	43.11
15	B	1194	1132	1.37
16	B	926	878	15.12
17	B	725	687	19.18
18	B	422	400	7.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.693	0.895
C2	-0.295	-0.693	0.895
Cl3	-0.295	1.687	-0.471
Cl4	0.295	-1.687	-0.471
H5	0.002	1.201	1.812
H6	1.379	0.655	0.828
H7	-0.002	-1.201	1.812
H8	-1.379	-0.655	0.828

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5072	1.7892	2.7444	1.0883	1.0864	2.1259	2.1502
C2	1.5072		2.7444	1.7892	2.1259	2.1502	1.0883	1.0864
Cl3	1.7892	2.7444		3.4252	2.3526	2.3568	3.6931	2.8885
Cl4	2.7444	1.7892	3.4252		3.6931	2.8885	2.3526	2.3568
H5	1.0883	2.1259	2.3526	3.6931		1.7782	2.4029	2.5140
H6	1.0864	2.1502	2.3568	2.8885	1.7782		2.5140	3.0525
H7	2.1259	1.0883	3.6931	2.3526	2.4029	2.5140		1.7782
H8	2.1502	1.0864	2.8885	2.3568	2.5140	3.0525	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.441	C1	C2	H7	108.911
C1	C2	H8	110.961	C2	C1	Cl3	112.441
C2	C1	H5	108.911	C2	C1	H6	110.961
Cl3	C1	H5	107.165	Cl3	C1	H6	107.568
Cl4	C2	H7	107.165	Cl4	C2	H8	107.568
H5	C1	H6	109.702	H7	C2	H8	109.702

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

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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