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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	-997.598331
Energy at 298.15K	-997.603088
HF Energy	-997.030315
Nuclear repulsion energy	194.356369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3137	2987	0.00
2	A_g	1542	1468	0.00
3	A_g	1407	1340	0.00
4	A_g	1102	1050	0.00
5	A_g	816	777	0.00
6	A_g	311	296	0.00
7	A_u	3212	3059	7.08
8	A_u	1195	1138	1.92
9	A_u	798	760	2.33
10	A_u	126	120	7.34
11	B_g	3193	3040	0.00
12	B_g	1338	1274	0.00
13	B_g	1060	1009	0.00
14	B_u	3142	2992	18.59
15	B_u	1542	1469	7.30
16	B_u	1313	1251	36.90
17	B_u	767	730	80.00
18	B_u	223	213	9.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.759	0.000
C2	0.000	-0.759	0.000
Cl3	-1.690	1.354	0.000
Cl4	1.690	-1.354	0.000
H5	0.495	1.152	0.891
H6	0.495	1.152	-0.891
H7	-0.495	-1.152	0.891
H8	-0.495	-1.152	-0.891

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5185	1.7921	2.7064	1.0921	1.0921	2.1662	2.1662
C2	1.5185		2.7064	1.7921	2.1662	2.1662	1.0921	1.0921
Cl3	1.7921	2.7064		4.3321	2.3682	2.3682	2.9167	2.9167
Cl4	2.7064	1.7921	4.3321		2.9167	2.9167	2.3682	2.3682
H5	1.0921	2.1662	2.3682	2.9167		1.7817	2.5080	3.0765
H6	1.0921	2.1662	2.3682	2.9167	1.7817		3.0765	2.5080
H7	2.1662	1.0921	2.9167	2.3682	2.5080	3.0765		1.7817
H8	2.1662	1.0921	2.9167	2.3682	3.0765	2.5080	1.7817

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

using model chemistry: QCISD/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	109.391	C1	C2	H7	111.099
C1	C2	H8	111.099	C2	C1	Cl3	109.391
C2	C1	H5	111.099	C2	C1	H6	111.099
Cl3	C1	H5	107.916	Cl3	C1	H6	107.916
Cl4	C2	H7	107.916	Cl4	C2	H8	107.916
H5	C1	H6	109.312	H7	C2	H8	109.312

	hartrees
Energy at 0K	-997.595896
Energy at 298.15K	-997.600786
HF Energy	-997.027267
Nuclear repulsion energy	201.791822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3028	1.41
2	A	3124	2975	23.64
3	A	1527	1454	0.08
4	A	1402	1335	22.61
5	A	1278	1217	0.94
6	A	1093	1041	0.42
7	A	1000	952	10.67
8	A	696	663	17.04
9	A	268	255	0.78
10	A	121	115	1.01
11	B	3191	3039	7.23
12	B	3116	2967	3.99
13	B	1523	1450	11.22
14	B	1382	1316	36.58
15	B	1210	1152	1.28
16	B	936	891	16.35
17	B	725	690	20.56
18	B	423	403	7.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.698	0.891
C2	-0.296	-0.698	0.891
Cl3	-0.296	1.695	-0.470
Cl4	0.296	-1.695	-0.470
H5	0.007	1.208	1.816
H6	1.386	0.662	0.827
H7	-0.007	-1.208	1.816
H8	-1.386	-0.662	0.827

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5172	1.7881	2.7535	1.0945	1.0926	2.1405	2.1646
C2	1.5172		2.7535	1.7881	2.1405	2.1646	1.0945	1.0926
Cl3	1.7881	2.7535		3.4417	2.3564	2.3623	3.7063	2.9027
Cl4	2.7535	1.7881	3.4417		3.7063	2.9027	2.3564	2.3623
H5	1.0945	2.1405	2.3564	3.7063		1.7828	2.4165	2.5330
H6	1.0926	2.1646	2.3623	2.9027	1.7828		2.5330	3.0725
H7	2.1405	1.0945	3.7063	2.3564	2.4165	2.5330		1.7828
H8	2.1646	1.0926	2.9027	2.3623	2.5330	3.0725	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.569	C1	C2	H7	109.005
C1	C2	H8	111.029	C2	C1	Cl3	112.569
C2	C1	H5	109.005	C2	C1	H6	111.029
Cl3	C1	H5	107.197	Cl3	C1	H6	107.727
Cl4	C2	H7	107.197	Cl4	C2	H8	107.727
H5	C1	H6	109.197	H7	C2	H8	109.197

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

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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