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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	-997.620882
Energy at 298.15K	-997.625668
HF Energy	-997.038580
Nuclear repulsion energy	195.355225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3182	2989	0.00
2	A_g	1535	1442	0.00
3	A_g	1413	1327	0.00
4	A_g	1108	1041	0.00
5	A_g	826	775	0.00
6	A_g	314	295	0.00
7	A_u	3272	3073	2.80
8	A_u	1190	1117	2.45
9	A_u	802	754	1.57
10	A_u	126	119	6.73
11	B_g	3252	3054	0.00
12	B_g	1335	1254	0.00
13	B_g	1064	999	0.00
14	B_u	3189	2996	16.52
15	B_u	1536	1442	6.53
16	B_u	1321	1241	44.60
17	B_u	780	733	77.75
18	B_u	222	209	9.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.756	0.000
C2	0.000	-0.756	0.000
Cl3	-1.681	1.349	0.000
Cl4	1.681	-1.349	0.000
H5	0.493	1.144	0.886
H6	0.493	1.144	-0.886
H7	-0.493	-1.144	0.886
H8	-0.493	-1.144	-0.886

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5119	1.7825	2.6940	1.0854	1.0854	2.1534	2.1534
C2	1.5119		2.6940	1.7825	2.1534	2.1534	1.0854	1.0854
Cl3	1.7825	2.6940		4.3109	2.3562	2.3562	2.9005	2.9005
Cl4	2.6940	1.7825	4.3109		2.9005	2.9005	2.3562	2.3562
H5	1.0854	2.1534	2.3562	2.9005		1.7717	2.4912	3.0569
H6	1.0854	2.1534	2.3562	2.9005	1.7717		3.0569	2.4912
H7	2.1534	1.0854	2.9005	2.3562	2.4912	3.0569		1.7717
H8	2.1534	1.0854	2.9005	2.3562	3.0569	2.4912	1.7717

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

using model chemistry: MP2=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	109.450	C1	C2	H7	110.943
C1	C2	H8	110.943	C2	C1	Cl3	109.450
C2	C1	H5	110.943	C2	C1	H6	110.943
Cl3	C1	H5	108.007	Cl3	C1	H6	108.007
Cl4	C2	H7	108.007	Cl4	C2	H8	108.007
H5	C1	H6	109.397	H7	C2	H8	109.397

	hartrees
Energy at 0K	-997.618574
Energy at 298.15K	-997.623499
HF Energy	-997.035454
Nuclear repulsion energy	203.130223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3040	0.99
2	A	3169	2976	23.24
3	A	1516	1424	0.04
4	A	1404	1319	24.19
5	A	1274	1197	1.30
6	A	1096	1029	0.51
7	A	1005	944	9.39
8	A	709	666	16.46
9	A	270	253	0.58
10	A	123	115	0.80
11	B	3248	3050	3.74
12	B	3163	2971	4.43
13	B	1510	1419	12.71
14	B	1386	1302	40.82
15	B	1206	1133	1.67
16	B	936	879	17.46
17	B	737	692	19.35
18	B	425	399	6.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.290	0.697	0.894
C2	-0.290	-0.697	0.894
Cl3	-0.290	1.677	-0.472
Cl4	0.290	-1.677	-0.472
H5	-0.015	1.201	1.809
H6	1.374	0.666	0.847
H7	0.015	-1.201	1.809
H8	-1.374	-0.666	0.847

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5102	1.7780	2.7390	1.0878	1.0862	2.1254	2.1519
C2	1.5102		2.7390	1.7780	2.1254	2.1519	1.0878	1.0862
Cl3	1.7780	2.7390		3.4028	2.3461	2.3515	3.6849	2.8993
Cl4	2.7390	1.7780	3.4028		3.6849	2.8993	2.3461	2.3515
H5	1.0878	2.1254	2.3461	3.6849		1.7724	2.4029	2.5023
H6	1.0862	2.1519	2.3515	2.8993	1.7724		2.5023	3.0547
H7	2.1254	1.0878	3.6849	2.3461	2.4029	2.5023		1.7724
H8	2.1519	1.0862	2.8993	2.3515	2.5023	3.0547	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.562	C1	C2	H7	108.697
C1	C2	H8	110.897	C2	C1	Cl3	112.562
C2	C1	H5	108.697	C2	C1	H6	110.897
Cl3	C1	H5	107.441	Cl3	C1	H6	107.921
Cl4	C2	H7	107.441	Cl4	C2	H8	107.921
H5	C1	H6	109.224	H7	C2	H8	109.224

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

using model chemistry: MP2=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-)