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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	-997.612967
Energy at 298.15K	-997.617766
HF Energy	-997.036745
Nuclear repulsion energy	195.467569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3190	2981	0.00
2	A_g	1550	1448	0.00
3	A_g	1413	1321	0.00
4	A_g	1111	1038	0.00
5	A_g	832	777	0.00
6	A_g	315	294	0.00
7	A_u	3279	3064	5.17
8	A_u	1204	1125	2.06
9	A_u	802	749	2.12
10	A_u	131	122	6.82
11	B_g	3260	3047	0.00
12	B_g	1349	1261	0.00
13	B_g	1065	995	0.00
14	B_u	3197	2988	17.11
15	B_u	1551	1449	6.34
16	B_u	1321	1234	39.56
17	B_u	786	735	75.56
18	B_u	223	208	9.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.756	0.000
C2	0.000	-0.756	0.000
Cl3	-1.679	1.350	0.000
Cl4	1.679	-1.350	0.000
H5	0.494	1.143	0.885
H6	0.494	1.143	-0.885
H7	-0.494	-1.143	0.885
H8	-0.494	-1.143	-0.885

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5115	1.7809	2.6930	1.0850	1.0850	2.1524	2.1524
C2	1.5115		2.6930	1.7809	2.1524	2.1524	1.0850	1.0850
Cl3	1.7809	2.6930		4.3085	2.3554	2.3554	2.8985	2.8985
Cl4	2.6930	1.7809	4.3085		2.8985	2.8985	2.3554	2.3554
H5	1.0850	2.1524	2.3554	2.8985		1.7698	2.4906	3.0554
H6	1.0850	2.1524	2.3554	2.8985	1.7698		3.0554	2.4906
H7	2.1524	1.0850	2.8985	2.3554	2.4906	3.0554		1.7698
H8	2.1524	1.0850	2.8985	2.3554	3.0554	2.4906	1.7698

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

using model chemistry: MP2=FULL/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	109.486	C1	C2	H7	110.913
C1	C2	H8	110.913	C2	C1	Cl3	109.486
C2	C1	H5	110.913	C2	C1	H6	110.913
Cl3	C1	H5	108.076	Cl3	C1	H6	108.076
Cl4	C2	H7	108.076	Cl4	C2	H8	108.076
H5	C1	H6	109.291	H7	C2	H8	109.291

	hartrees
Energy at 0K	-997.610587
Energy at 298.15K	-997.615523
HF Energy	-997.033732
Nuclear repulsion energy	203.130298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3034	1.24
2	A	3178	2969	21.62
3	A	1533	1432	0.00
4	A	1410	1318	23.62
5	A	1287	1202	1.39
6	A	1100	1028	0.51
7	A	1007	941	10.28
8	A	713	666	15.92
9	A	271	253	0.71
10	A	125	117	0.87
11	B	3257	3043	5.36
12	B	3172	2964	4.15
13	B	1528	1428	10.32
14	B	1388	1297	38.77
15	B	1219	1139	1.39
16	B	939	877	16.58
17	B	741	693	18.14
18	B	426	398	6.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.291	0.697	0.890
C2	-0.291	-0.697	0.890
Cl3	-0.291	1.680	-0.470
Cl4	0.291	-1.680	-0.470
H5	-0.006	1.200	1.807
H6	1.375	0.662	0.838
H7	0.006	-1.200	1.807
H8	-1.375	-0.662	0.838

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5102	1.7763	2.7385	1.0873	1.0856	2.1263	2.1501
C2	1.5102		2.7385	1.7763	2.1263	2.1501	1.0873	1.0856
Cl3	1.7763	2.7385		3.4102	2.3445	2.3497	3.6837	2.8928
Cl4	2.7385	1.7763	3.4102		3.6837	2.8928	2.3445	2.3497
H5	1.0873	2.1263	2.3445	3.6837		1.7707	2.4005	2.5063
H6	1.0856	2.1501	2.3497	2.8928	1.7707		2.5063	3.0514
H7	2.1263	1.0873	3.6837	2.3445	2.4005	2.5063		1.7707
H8	2.1501	1.0856	2.8928	2.3497	2.5063	3.0514	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.617	C1	C2	H7	108.794
C1	C2	H8	110.786	C2	C1	Cl3	112.617
C2	C1	H5	108.794	C2	C1	H6	110.786
Cl3	C1	H5	107.461	Cl3	C1	H6	107.930
Cl4	C2	H7	107.461	Cl4	C2	H8	107.930
H5	C1	H6	109.152	H7	C2	H8	109.152

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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