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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-997.624967
Energy at 298.15K
HF Energy	-997.036847
Nuclear repulsion energy	194.948730

Atom	x (Å)	y (Å)	z (Å)
C1	0.472	0.593	0.000
C2	-0.472	-0.593	0.000
Cl3	-0.472	2.110	0.000
Cl4	0.472	-2.110	0.000
H5	1.100	0.588	0.884
H6	1.100	0.588	-0.884
H7	-1.100	-0.588	0.884
H8	-1.100	-0.588	-0.884

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5159	1.7865	2.7036	1.0841	1.0841	2.1556	2.1556
C2	1.5159		2.7036	1.7865	2.1556	2.1556	1.0841	1.0841
Cl3	1.7865	2.7036		4.3248	2.3593	2.3593	2.9084	2.9084
Cl4	2.7036	1.7865	4.3248		2.9084	2.9084	2.3593	2.3593
H5	1.0841	2.1556	2.3593	2.9084		1.7676	2.4943	3.0571
H6	1.0841	2.1556	2.3593	2.9084	1.7676		3.0571	2.4943
H7	2.1556	1.0841	2.9084	2.3593	2.4943	3.0571		1.7676
H8	2.1556	1.0841	2.9084	2.3593	3.0571	2.4943	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	109.634	C1	C2	H7	110.914
C1	C2	H8	110.914	C2	C1	Cl3	109.634
C2	C1	H5	110.914	C2	C1	H6	110.914
Cl3	C1	H5	108.034	Cl3	C1	H6	108.034
Cl4	C2	H7	108.034	Cl4	C2	H8	108.034
H5	C1	H6	109.218	H7	C2	H8	109.218

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

using model chemistry: MP3/6-31+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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-997.629182
Energy at 298.15K	-997.634099
HF Energy	-997.035594
Nuclear repulsion energy	202.384339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3019	1.42
2	A	3186	2964	23.58
3	A	1527	1421	0.02
4	A	1414	1315	24.32
5	A	1278	1189	1.01
6	A	1098	1022	0.46
7	A	1007	937	8.73
8	A	705	656	16.86
9	A	268	249	0.58
10	A	120	112	0.90
11	B	3256	3030	5.31
12	B	3178	2957	4.21
13	B	1521	1415	11.34
14	B	1394	1297	43.73
15	B	1209	1125	1.47
16	B	939	873	15.61
17	B	734	683	20.35
18	B	423	394	6.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.698	0.893
C2	-0.293	-0.698	0.893
Cl3	-0.293	1.688	-0.471
Cl4	0.293	-1.688	-0.471
H5	-0.007	1.202	1.809
H6	1.376	0.666	0.840
H7	0.007	-1.202	1.809
H8	-1.376	-0.666	0.840

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5145	1.7842	2.7491	1.0871	1.0854	2.1290	2.1562
C2	1.5145		2.7491	1.7842	2.1290	2.1562	1.0871	1.0854
Cl3	1.7842	2.7491		3.4263	2.3490	2.3552	3.6935	2.9040
Cl4	2.7491	1.7842	3.4263		3.6935	2.9040	2.3490	2.3552
H5	1.0871	2.1290	2.3490	3.6935		1.7718	2.4042	2.5111
H6	1.0854	2.1562	2.3552	2.9040	1.7718		2.5111	3.0576
H7	2.1290	1.0871	3.6935	2.3490	2.4042	2.5111		1.7718
H8	2.1562	1.0854	2.9040	2.3552	2.5111	3.0576	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.637	C1	C2	H7	108.725
C1	C2	H8	110.977	C2	C1	Cl3	112.637
C2	C1	H5	108.725	C2	C1	H6	110.977
Cl3	C1	H5	107.289	Cl3	C1	H6	107.821
Cl4	C2	H7	107.289	Cl4	C2	H8	107.821
H5	C1	H6	109.286	H7	C2	H8	109.286

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

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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