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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	-997.695143
Energy at 298.15K	-997.699908
HF Energy	-997.095147
Nuclear repulsion energy	194.368886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3112	2979	0.00
2	A_g	1518	1454	0.00
3	A_g	1404	1344	0.00
4	A_g	1097	1050	0.00
5	A_g	809	775	0.00
6	A_g	310	297	0.00
7	A_u	3190	3054	8.40
8	A_u	1200	1149	4.11
9	A_u	794	760	3.17
10	A_u	128	123	6.91
11	B_g	3168	3033	0.00
12	B_g	1337	1280	0.00
13	B_g	1055	1010	0.00
14	B_u	3118	2985	21.75
15	B_u	1518	1454	6.46
16	B_u	1314	1258	41.32
17	B_u	761	729	84.11
18	B_u	222	212	9.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.759	0.000
C2	0.000	-0.759	0.000
Cl3	-1.693	1.351	0.000
Cl4	1.693	-1.351	0.000
H5	0.491	1.152	0.891
H6	0.491	1.152	-0.891
H7	-0.491	-1.152	0.891
H8	-0.491	-1.152	-0.891

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5177	1.7933	2.7051	1.0911	1.0911	2.1649	2.1649
C2	1.5177		2.7051	1.7933	2.1649	2.1649	1.0911	1.0911
Cl3	1.7933	2.7051		4.3317	2.3673	2.3673	2.9161	2.9161
Cl4	2.7051	1.7933	4.3317		2.9161	2.9161	2.3673	2.3673
H5	1.0911	2.1649	2.3673	2.9161		1.7829	2.5045	3.0743
H6	1.0911	2.1649	2.3673	2.9161	1.7829		3.0743	2.5045
H7	2.1649	1.0911	2.9161	2.3673	2.5045	3.0743		1.7829
H8	2.1649	1.0911	2.9161	2.3673	3.0743	2.5045	1.7829

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

using model chemistry: QCISD/6-311G*

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	109.288	C1	C2	H7	111.112
C1	C2	H8	111.112	C2	C1	Cl3	109.288
C2	C1	H5	111.112	C2	C1	H6	111.112
Cl3	C1	H5	107.819	Cl3	C1	H6	107.819
Cl4	C2	H7	107.819	Cl4	C2	H8	107.819
H5	C1	H6	109.574	H7	C2	H8	109.574

	hartrees
Energy at 0K	-997.692753
Energy at 298.15K	-997.697658
HF Energy	-997.092172
Nuclear repulsion energy	201.941335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3021	1.93
2	A	3099	2967	28.72
3	A	1504	1440	0.50
4	A	1401	1341	21.29
5	A	1275	1220	1.70
6	A	1089	1042	0.21
7	A	992	950	11.36
8	A	692	662	17.54
9	A	270	259	0.77
10	A	124	119	0.85
11	B	3167	3032	8.92
12	B	3091	2959	4.98
13	B	1499	1435	10.80
14	B	1380	1321	36.21
15	B	1209	1157	3.04
16	B	931	891	20.42
17	B	720	689	22.38
18	B	422	404	6.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	0.697	0.892
C2	-0.298	-0.697	0.892
Cl3	-0.298	1.692	-0.470
Cl4	0.298	-1.692	-0.470
H5	0.010	1.209	1.815
H6	1.387	0.659	0.822
H7	-0.010	-1.209	1.815
H8	-1.387	-0.659	0.822

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5163	1.7887	2.7500	1.0938	1.0917	2.1401	2.1637
C2	1.5163		2.7500	1.7887	2.1401	2.1637	1.0938	1.0917
Cl3	1.7887	2.7500		3.4358	2.3554	2.3608	3.7038	2.8946
Cl4	2.7500	1.7887	3.4358		3.7038	2.8946	2.3554	2.3608
H5	1.0938	2.1401	2.3554	3.7038		1.7844	2.4182	2.5351
H6	1.0917	2.1637	2.3608	2.8946	1.7844		2.5351	3.0704
H7	2.1401	1.0938	3.7038	2.3554	2.4182	2.5351		1.7844
H8	2.1637	1.0917	2.8946	2.3608	2.5351	3.0704	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.359	C1	C2	H7	109.087
C1	C2	H8	111.077	C2	C1	Cl3	112.359
C2	C1	H5	109.087	C2	C1	H6	111.077
Cl3	C1	H5	107.123	Cl3	C1	H6	107.616
Cl4	C2	H7	107.123	Cl4	C2	H8	107.616
H5	C1	H6	109.469	H7	C2	H8	109.469

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

using model chemistry: QCISD/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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