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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	-43.233207
Energy at 298.15K	-43.237962
HF Energy	-42.689238
Nuclear repulsion energy	63.199038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3136	2988	0.00
2	A_g	1525	1453	0.00
3	A_g	1393	1327	0.00
4	A_g	1092	1040	0.00
5	A_g	810	771	0.00
6	A_g	308	294	0.00
7	A_u	3231	3079	7.73
8	A_u	1177	1121	2.79
9	A_u	791	754	1.56
10	A_u	129	123	7.44
11	B_g	3211	3059	0.00
12	B_g	1323	1261	0.00
13	B_g	1046	997	0.00
14	B_u	3142	2993	21.86
15	B_u	1526	1454	5.96
16	B_u	1295	1234	45.44
17	B_u	768	732	88.74
18	B_u	220	210	10.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	0.000
C2	0.000	-0.763	0.000
Cl3	-1.709	1.340	0.000
Cl4	1.709	-1.340	0.000
H5	0.485	1.156	0.894
H6	0.485	1.156	-0.894
H7	-0.485	-1.156	0.894
H8	-0.485	-1.156	-0.894

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5259	1.8041	2.7102	1.0910	1.0910	2.1725	2.1725
C2	1.5259		2.7102	1.8041	2.1725	2.1725	1.0910	1.0910
Cl3	1.8041	2.7102		4.3441	2.3769	2.3769	2.9209	2.9209
Cl4	2.7102	1.8041	4.3441		2.9209	2.9209	2.3769	2.3769
H5	1.0910	2.1725	2.3769	2.9209		1.7887	2.5084	3.0808
H6	1.0910	2.1725	2.3769	2.9209	1.7887		3.0808	2.5084
H7	2.1725	1.0910	2.9209	2.3769	2.5084	3.0808		1.7887
H8	2.1725	1.0910	2.9209	2.3769	3.0808	2.5084	1.7887

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

using model chemistry: MP2/CEP-121G*

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	108.663	C1	C2	H7	111.143
C1	C2	H8	111.143	C2	C1	Cl3	108.663
C2	C1	H5	111.143	C2	C1	H6	111.143
Cl3	C1	H5	107.820	Cl3	C1	H6	107.820
Cl4	C2	H7	107.820	Cl4	C2	H8	107.820
H5	C1	H6	110.123	H7	C2	H8	110.123

	hartrees
Energy at 0K	-43.230618
Energy at 298.15K	-43.235516
HF Energy	-42.685796
Nuclear repulsion energy	64.232375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3043	1.65
2	A	3119	2972	31.45
3	A	1512	1440	0.30
4	A	1389	1324	25.33
5	A	1254	1195	1.20
6	A	1081	1030	0.48
7	A	987	941	10.27
8	A	701	668	18.61
9	A	270	257	0.65
10	A	123	117	0.89
11	B	3205	3053	8.31
12	B	3112	2965	5.25
13	B	1505	1434	11.69
14	B	1364	1300	42.66
15	B	1187	1131	1.75
16	B	925	882	17.27
17	B	727	693	21.09
18	B	420	400	8.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.701	0.903
C2	-0.299	-0.701	0.903
Cl3	-0.299	1.687	-0.475
Cl4	0.299	-1.687	-0.475
H5	0.003	1.215	1.822
H6	1.388	0.661	0.833
H7	-0.003	-1.215	1.822
H8	-1.388	-0.661	0.833

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5240	1.7978	2.7571	1.0942	1.0917	2.1463	2.1698
C2	1.5240		2.7571	1.7978	2.1463	2.1698	1.0942	1.0917
Cl3	1.7978	2.7571		3.4268	2.3646	2.3691	3.7135	2.9003
Cl4	2.7571	1.7978	3.4268		3.7135	2.9003	2.3646	2.3691
H5	1.0942	2.1463	2.3646	3.7135		1.7901	2.4308	2.5365
H6	1.0917	2.1698	2.3691	2.9003	1.7901		2.5365	3.0753
H7	2.1463	1.0942	3.7135	2.3646	2.4308	2.5365		1.7901
H8	2.1698	1.0917	2.9003	2.3691	2.5365	3.0753	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.935	C1	C2	H7	109.023
C1	C2	H8	111.022	C2	C1	Cl3	111.935
C2	C1	H5	109.023	C2	C1	H6	111.022
Cl3	C1	H5	107.182	Cl3	C1	H6	107.632
Cl4	C2	H7	107.182	Cl4	C2	H8	107.632
H5	C1	H6	109.962	H7	C2	H8	109.962

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

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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