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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	-992.885776
Energy at 298.15K	-992.890497
HF Energy	-992.436961
Nuclear repulsion energy	192.554653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3155	3001	0.00
2	A_g	1578	1501	0.00
3	A_g	1404	1335	0.00
4	A_g	1034	984	0.00
5	A_g	767	730	0.00
6	A_g	306	291	0.00
7	A_u	3237	3080	1.78
8	A_u	1214	1155	1.40
9	A_u	816	776	4.16
10	A_u	122	116	8.13
11	B_g	3216	3060	0.00
12	B_g	1372	1305	0.00
13	B_g	1056	1004	0.00
14	B_u	3164	3010	8.08
15	B_u	1583	1506	11.37
16	B_u	1330	1265	27.08
17	B_u	715	680	81.44
18	B_u	223	213	9.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.766	0.000
C2	0.000	-0.766	0.000
Cl3	-1.721	1.349	0.000
Cl4	1.721	-1.349	0.000
H5	0.483	1.159	0.894
H6	0.483	1.159	-0.894
H7	-0.483	-1.159	0.894
H8	-0.483	-1.159	-0.894

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5330	1.8173	2.7275	1.0892	1.0892	2.1768	2.1768
C2	1.5330		2.7275	1.8173	2.1768	2.1768	1.0892	1.0892
Cl3	1.8173	2.7275		4.3743	2.3861	2.3861	2.9365	2.9365
Cl4	2.7275	1.8173	4.3743		2.9365	2.9365	2.3861	2.3861
H5	1.0892	2.1768	2.3861	2.9365		1.7886	2.5101	3.0821
H6	1.0892	2.1768	2.3861	2.9365	1.7886		3.0821	2.5101
H7	2.1768	1.0892	2.9365	2.3861	2.5101	3.0821		1.7886
H8	2.1768	1.0892	2.9365	2.3861	3.0821	2.5101	1.7886

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

using model chemistry: MP2/3-21G*

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	108.705	C1	C2	H7	111.097
C1	C2	H8	111.097	C2	C1	Cl3	108.705
C2	C1	H5	111.097	C2	C1	H6	111.097
Cl3	C1	H5	107.715	Cl3	C1	H6	107.715
Cl4	C2	H7	107.715	Cl4	C2	H8	107.715
H5	C1	H6	110.377	H7	C2	H8	110.377

	hartrees
Energy at 0K	-992.883281
Energy at 298.15K	-992.888147
HF Energy	-992.434006
Nuclear repulsion energy	200.823866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3045	0.22
2	A	3140	2987	12.09
3	A	1562	1486	0.16
4	A	1407	1338	15.99
5	A	1287	1224	1.20
6	A	1055	1004	0.01
7	A	980	933	13.80
8	A	657	625	18.99
9	A	270	257	0.94
10	A	118	112	1.05
11	B	3213	3056	2.01
12	B	3134	2982	2.16
13	B	1567	1491	14.96
14	B	1402	1333	26.50
15	B	1235	1175	1.04
16	B	937	891	16.65
17	B	685	652	21.25
18	B	428	407	8.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.301	0.704	0.915
C2	-0.301	-0.704	0.915
Cl3	-0.301	1.686	-0.480
Cl4	0.301	-1.686	-0.480
H5	0.003	1.226	1.827
H6	1.388	0.662	0.845
H7	-0.003	-1.226	1.827
H8	-1.388	-0.662	0.845

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5308	1.8097	2.7674	1.0922	1.0899	2.1557	2.1729
C2	1.5308		2.7674	1.8097	2.1557	2.1729	1.0922	1.0899
Cl3	1.8097	2.7674		3.4252	2.3727	2.3783	3.7272	2.9066
Cl4	2.7674	1.8097	3.4252		3.7272	2.9066	2.3727	2.3783
H5	1.0922	2.1557	2.3727	3.7272		1.7892	2.4515	2.5421
H6	1.0899	2.1729	2.3783	2.9066	1.7892		2.5421	3.0749
H7	2.1557	1.0922	3.7272	2.3727	2.4515	2.5421		1.7892
H8	2.1729	1.0899	2.9066	2.3783	2.5421	3.0749	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.605	C1	C2	H7	109.398
C1	C2	H8	110.899	C2	C1	Cl3	111.605
C2	C1	H5	109.398	C2	C1	H6	110.899
Cl3	C1	H5	107.084	Cl3	C1	H6	107.612
Cl4	C2	H7	107.084	Cl4	C2	H8	107.612
H5	C1	H6	110.159	H7	C2	H8	110.159

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

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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