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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	-997.859860
Energy at 298.15K
HF Energy	-997.135332
Nuclear repulsion energy	195.493713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3132	2974	0.00
2	A_g	1502	1426	0.00
3	A_g	1341	1273	0.00
4	A_g	1095	1039	0.00
5	A_g	805	765	0.00
6	A_g	308	292	0.00
7	A_u	3218	3055	1.72
8	A_u	1156	1097	1.68
9	A_u	784	744	1.96
10	A_u	123	117	6.36
11	B_g	3196	3035	0.00
12	B_g	1307	1241	0.00
13	B_g	1022	970	0.00
14	B_u	3141	2982	13.47
15	B_u	1505	1429	6.87
16	B_u	1261	1197	30.81
17	B_u	768	729	78.26
18	B_u	216	205	8.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.475	0.587	0.000
C2	-0.475	-0.587	0.000
Cl3	-0.475	2.099	0.000
Cl4	0.475	-2.099	0.000
H5	1.100	0.586	0.887
H6	1.100	0.586	-0.887
H7	-1.100	-0.586	0.887
H8	-1.100	-0.586	-0.887

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5095	1.7850	2.6857	1.0852	1.0852	2.1544	2.1544
C2	1.5095		2.6857	1.7850	2.1544	2.1544	1.0852	1.0852
Cl3	1.7850	2.6857		4.3034	2.3563	2.3563	2.8960	2.8960
Cl4	2.6857	1.7850	4.3034		2.8960	2.8960	2.3563	2.3563
H5	1.0852	2.1544	2.3563	2.8960		1.7740	2.4925	3.0593
H6	1.0852	2.1544	2.3563	2.8960	1.7740		3.0593	2.4925
H7	2.1544	1.0852	2.8960	2.3563	2.4925	3.0593		1.7740
H8	2.1544	1.0852	2.8960	2.3563	3.0593	2.4925	1.7740

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

using model chemistry: MP2/cc-pVTZ

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	108.927	C1	C2	H7	111.208
C1	C2	H8	111.208	C2	C1	Cl3	108.927
C2	C1	H5	111.208	C2	C1	H6	111.208
Cl3	C1	H5	107.866	Cl3	C1	H6	107.866
Cl4	C2	H7	107.866	Cl4	C2	H8	107.866
H5	C1	H6	109.646	H7	C2	H8	109.646

	hartrees
Energy at 0K	-997.857717
Energy at 298.15K
HF Energy	-997.132244
Nuclear repulsion energy	203.534838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3022	0.70
2	A	3121	2963	20.83
3	A	1484	1409	0.30
4	A	1351	1283	16.05
5	A	1242	1179	0.93
6	A	1071	1017	1.40
7	A	974	925	9.66
8	A	700	664	14.69
9	A	265	252	0.77
10	A	121	115	0.74
11	B	3195	3033	2.89
12	B	3115	2958	3.40
13	B	1482	1407	11.10
14	B	1328	1261	31.86
15	B	1178	1118	0.82
16	B	912	866	16.01
17	B	724	687	18.45
18	B	416	395	6.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.694	0.897
C2	-0.295	-0.694	0.897
Cl3	-0.295	1.667	-0.472
Cl4	0.295	-1.667	-0.472
H5	0.003	1.211	1.808
H6	1.378	0.657	0.831
H7	-0.003	-1.211	1.808
H8	-1.378	-0.657	0.831

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5082	1.7795	2.7287	1.0877	1.0858	2.1326	2.1516
C2	1.5082		2.7287	1.7795	2.1326	2.1516	1.0877	1.0858
Cl3	1.7795	2.7287		3.3853	2.3438	2.3483	3.6829	2.8760
Cl4	2.7287	1.7795	3.3853		3.6829	2.8760	2.3438	2.3483
H5	1.0877	2.1326	2.3438	3.6829		1.7758	2.4219	2.5202
H6	1.0858	2.1516	2.3483	2.8760	1.7758		2.5202	3.0537
H7	2.1326	1.0877	3.6829	2.3438	2.4219	2.5202		1.7758
H8	2.1516	1.0858	2.8760	2.3483	2.5202	3.0537	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.931	C1	C2	H7	109.408
C1	C2	H8	111.037	C2	C1	Cl3	111.931
C2	C1	H5	109.408	C2	C1	H6	111.037
Cl3	C1	H5	107.183	Cl3	C1	H6	107.609
Cl4	C2	H7	107.183	Cl4	C2	H8	107.609
H5	C1	H6	109.571	H7	C2	H8	109.571

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

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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