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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	-997.591316
Energy at 298.15K	-997.596096
HF Energy	-997.030497
Nuclear repulsion energy	194.700766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3173	2978	0.00
2	A_g	1553	1458	0.00
3	A_g	1420	1333	0.00
4	A_g	1110	1042	0.00
5	A_g	828	777	0.00
6	A_g	314	295	0.00
7	A_u	3249	3050	5.08
8	A_u	1204	1130	2.01
9	A_u	804	755	2.59
10	A_u	126	119	7.49
11	B_g	3230	3031	0.00
12	B_g	1347	1265	0.00
13	B_g	1068	1002	0.00
14	B_u	3178	2983	15.29
15	B_u	1554	1458	7.93
16	B_u	1324	1242	36.12
17	B_u	781	733	78.11
18	B_u	224	211	9.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.474	0.593	0.000
C2	-0.474	-0.593	0.000
Cl3	-0.474	2.110	0.000
Cl4	0.474	-2.110	0.000
H5	1.104	0.590	0.889
H6	1.104	0.590	-0.889
H7	-1.104	-0.590	0.889
H8	-1.104	-0.590	-0.889

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5175	1.7884	2.7025	1.0896	1.0896	2.1628	2.1628
C2	1.5175		2.7025	1.7884	2.1628	2.1628	1.0896	1.0896
Cl3	1.7884	2.7025		4.3244	2.3639	2.3639	2.9113	2.9113
Cl4	2.7025	1.7884	4.3244		2.9113	2.9113	2.3639	2.3639
H5	1.0896	2.1628	2.3639	2.9113		1.7775	2.5034	3.0703
H6	1.0896	2.1628	2.3639	2.9113	1.7775		3.0703	2.5034
H7	2.1628	1.0896	2.9113	2.3639	2.5034	3.0703		1.7775
H8	2.1628	1.0896	2.9113	2.3639	3.0703	2.5034	1.7775

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

using model chemistry: MP3/6-31G*

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	109.391	C1	C2	H7	111.046
C1	C2	H8	111.046	C2	C1	Cl3	109.391
C2	C1	H5	111.046	C2	C1	H6	111.046
Cl3	C1	H5	107.973	Cl3	C1	H6	107.973
Cl4	C2	H7	107.973	Cl4	C2	H8	107.973
H5	C1	H6	109.311	H7	C2	H8	109.311

	hartrees
Energy at 0K	-997.588796
Energy at 298.15K	-997.593709
HF Energy	-997.027463
Nuclear repulsion energy	202.106500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3020	1.07
2	A	3161	2967	19.58
3	A	1538	1443	0.15
4	A	1414	1327	22.10
5	A	1287	1208	0.85
6	A	1101	1034	0.39
7	A	1007	945	10.81
8	A	706	663	16.36
9	A	270	253	0.83
10	A	121	114	1.04
11	B	3229	3030	5.19
12	B	3153	2960	3.35
13	B	1533	1439	12.16
14	B	1393	1307	35.49
15	B	1219	1144	1.32
16	B	943	885	16.87
17	B	736	691	19.47
18	B	426	400	7.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.698	0.890
C2	-0.296	-0.698	0.890
Cl3	-0.296	1.693	-0.469
Cl4	0.296	-1.693	-0.469
H5	0.007	1.206	1.812
H6	1.383	0.661	0.825
H7	-0.007	-1.206	1.812
H8	-1.383	-0.661	0.825

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5159	1.7851	2.7498	1.0919	1.0900	2.1369	2.1610
C2	1.5159		2.7498	1.7851	2.1369	2.1610	1.0919	1.0900
Cl3	1.7851	2.7498		3.4367	2.3523	2.3581	3.6999	2.8978
Cl4	2.7498	1.7851	3.4367		3.6999	2.8978	2.3523	2.3581
H5	1.0919	2.1369	2.3523	3.6999		1.7790	2.4118	2.5282
H6	1.0900	2.1610	2.3581	2.8978	1.7790		2.5282	3.0662
H7	2.1369	1.0919	3.6999	2.3523	2.4118	2.5282		1.7790
H8	2.1610	1.0900	2.8978	2.3581	2.5282	3.0662	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.564	C1	C2	H7	108.975
C1	C2	H8	110.988	C2	C1	Cl3	112.564
C2	C1	H5	108.975	C2	C1	H6	110.988
Cl3	C1	H5	107.223	Cl3	C1	H6	107.739
Cl4	C2	H7	107.223	Cl4	C2	H8	107.739
H5	C1	H6	109.238	H7	C2	H8	109.238

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

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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