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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	-997.612354
Energy at 298.15K	-997.617090
HF Energy	-997.030157
Nuclear repulsion energy	194.127691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3121	2980
2	A_g	1534	1465
3	A_g	1396	1333
4	A_g	1095	1045
5	A_g	806	770
6	A_g	308	294
7	A_u	3201	3056
8	A_u	1186	1132
9	A_u	794	758
10	A_u	125	120
11	B_g	3181	3037
12	B_g	1330	1270
13	B_g	1054	1006
14	B_u	3128	2986
15	B_u	1535	1466
16	B_u	1303	1245
17	B_u	759	725
18	B_u	220	210

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	0.000
C2	0.000	-0.760	0.000
Cl3	-1.694	1.354	0.000
Cl4	1.694	-1.354	0.000
H5	0.495	1.153	0.892
H6	0.495	1.153	-0.892
H7	-0.495	-1.153	0.892
H8	-0.495	-1.153	-0.892

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5193	1.7951	2.7084	1.0936	1.0936	2.1679	2.1679
C2	1.5193		2.7084	1.7951	2.1679	2.1679	1.0936	1.0936
Cl3	1.7951	2.7084		4.3367	2.3724	2.3724	2.9184	2.9184
Cl4	2.7084	1.7951	4.3367		2.9184	2.9184	2.3724	2.3724
H5	1.0936	2.1679	2.3724	2.9184		1.7844	2.5098	3.0795
H6	1.0936	2.1679	2.3724	2.9184	1.7844		3.0795	2.5098
H7	2.1679	1.0936	2.9184	2.3724	2.5098	3.0795		1.7844
H8	2.1679	1.0936	2.9184	2.3724	3.0795	2.5098	1.7844

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

using model chemistry: MP4/6-31G*

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	109.325	C1	C2	H7	111.088
C1	C2	H8	111.088	C2	C1	Cl3	109.325
C2	C1	H5	111.088	C2	C1	H6	111.088
Cl3	C1	H5	107.948	Cl3	C1	H6	107.948
Cl4	C2	H7	107.948	Cl4	C2	H8	107.948
H5	C1	H6	109.340	H7	C2	H8	109.340

	hartrees
Energy at 0K	-997.610024
Energy at 298.15K	-997.614897
HF Energy	-997.027099
Nuclear repulsion energy	201.640140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3168	3025
2	A	3108	2968
3	A	1519	1450
4	A	1392	1329
5	A	1267	1210
6	A	1084	1035
7	A	994	949
8	A	690	659
9	A	267	255
10	A	121	115
11	B	3179	3035
12	B	3101	2961
13	B	1515	1447
14	B	1372	1310
15	B	1201	1147
16	B	928	886
17	B	719	686
18	B	419	400

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.699	0.895
C2	-0.295	-0.699	0.895
Cl3	-0.295	1.694	-0.472
Cl4	0.295	-1.694	-0.472
H5	0.001	1.209	1.819
H6	1.387	0.664	0.835
H7	-0.001	-1.209	1.819
H8	-1.387	-0.664	0.835

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5183	1.7902	2.7561	1.0961	1.0941	2.1414	2.1660
C2	1.5183		2.7561	1.7902	2.1414	2.1660	1.0961	1.0941
Cl3	1.7902	2.7561		3.4393	2.3605	2.3662	3.7101	2.9084
Cl4	2.7561	1.7902	3.4393		3.7101	2.9084	2.3605	2.3662
H5	1.0961	2.1414	2.3605	3.7101		1.7854	2.4184	2.5306
H6	1.0941	2.1660	2.3662	2.9084	1.7854		2.5306	3.0753
H7	2.1414	1.0961	3.7101	2.3605	2.4184	2.5306		1.7854
H8	2.1660	1.0941	2.9084	2.3662	2.5306	3.0753	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.564	C1	C2	H7	108.915
C1	C2	H8	110.972	C2	C1	Cl3	112.564
C2	C1	H5	108.915	C2	C1	H6	110.972
Cl3	C1	H5	107.282	Cl3	C1	H6	107.789
Cl4	C2	H7	107.282	Cl4	C2	H8	107.789
H5	C1	H6	109.208	H7	C2	H8	109.208

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

using model chemistry: MP4/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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