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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	-997.515730
Energy at 298.15K	-997.520555
HF Energy	-997.030722
Nuclear repulsion energy	195.230799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3227	2981	0.00
2	A_g	1583	1463	0.00
3	A_g	1450	1340	0.00
4	A_g	1128	1042	0.00
5	A_g	844	779	0.00
6	A_g	320	296	0.00
7	A_u	3306	3053	5.10
8	A_u	1230	1137	1.70
9	A_u	817	755	2.41
10	A_u	128	118	7.90
11	B_g	3286	3035	0.00
12	B_g	1376	1271	0.00
13	B_g	1088	1005	0.00
14	B_u	3232	2985	17.48
15	B_u	1583	1462	8.39
16	B_u	1353	1250	40.75
17	B_u	795	734	92.34
18	B_u	230	212	9.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.757	0.000
C2	0.000	-0.757	0.000
Cl3	-1.681	1.352	0.000
Cl4	1.681	-1.352	0.000
H5	0.491	1.148	0.885
H6	0.491	1.148	-0.885
H7	-0.491	-1.148	0.885
H8	-0.491	-1.148	-0.885

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5136	1.7832	2.6968	1.0849	1.0849	2.1565	2.1565
C2	1.5136		2.6968	1.7832	2.1565	2.1565	1.0849	1.0849
Cl3	1.7832	2.6968		4.3144	2.3545	2.3545	2.9061	2.9061
Cl4	2.6968	1.7832	4.3144		2.9061	2.9061	2.3545	2.3545
H5	1.0849	2.1565	2.3545	2.9061		1.7694	2.4967	3.0601
H6	1.0849	2.1565	2.3545	2.9061	1.7694		3.0601	2.4967
H7	2.1565	1.0849	2.9061	2.3545	2.4967	3.0601		1.7694
H8	2.1565	1.0849	2.9061	2.3545	3.0601	2.4967	1.7694

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

using model chemistry: CID/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	109.503	C1	C2	H7	111.111
C1	C2	H8	111.111	C2	C1	Cl3	109.503
C2	C1	H5	111.111	C2	C1	H6	111.111
Cl3	C1	H5	107.865	Cl3	C1	H6	107.865
Cl4	C2	H7	107.865	Cl4	C2	H8	107.865
H5	C1	H6	109.275	H7	C2	H8	109.275

	hartrees
Energy at 0K	-997.513134
Energy at 298.15K	-997.518094
HF Energy	-997.027687
Nuclear repulsion energy	202.629264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3024	1.06
2	A	3216	2971	22.36
3	A	1568	1449	0.12
4	A	1445	1335	24.69
5	A	1316	1216	0.76
6	A	1121	1035	0.52
7	A	1026	947	12.21
8	A	720	665	19.68
9	A	275	254	0.82
10	A	123	114	1.13
11	B	3284	3034	5.44
12	B	3207	2962	3.84
13	B	1564	1445	11.96
14	B	1421	1313	40.19
15	B	1245	1150	1.15
16	B	962	889	18.45
17	B	751	693	23.87
18	B	434	401	7.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.696	0.885
C2	-0.295	-0.696	0.885
Cl3	-0.295	1.692	-0.467
Cl4	0.295	-1.692	-0.467
H5	0.009	1.201	1.804
H6	1.378	0.660	0.821
H7	-0.009	-1.201	1.804
H8	-1.378	-0.660	0.821

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5122	1.7790	2.7436	1.0871	1.0853	2.1296	2.1546
C2	1.5122		2.7436	1.7790	2.1296	2.1546	1.0871	1.0853
Cl3	1.7790	2.7436		3.4342	2.3430	2.3493	3.6882	2.8918
Cl4	2.7436	1.7790	3.4342		3.6882	2.8918	2.3430	2.3493
H5	1.0871	2.1296	2.3430	3.6882		1.7699	2.4012	2.5204
H6	1.0853	2.1546	2.3493	2.8918	1.7699		2.5204	3.0558
H7	2.1296	1.0871	3.6882	2.3430	2.4012	2.5204		1.7699
H8	2.1546	1.0853	2.8918	2.3493	2.5204	3.0558	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.697	C1	C2	H7	108.935
C1	C2	H8	111.033	C2	C1	Cl3	112.697
C2	C1	H5	108.935	C2	C1	H6	111.033
Cl3	C1	H5	107.188	Cl3	C1	H6	107.742
Cl4	C2	H7	107.188	Cl4	C2	H8	107.742
H5	C1	H6	109.123	H7	C2	H8	109.123

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

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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