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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	-992.540550
Energy at 298.15K	-992.545086
HF Energy	-992.226714
Nuclear repulsion energy	186.596318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3132	3035	0.00
2	A_g	1548	1501	0.00
3	A_g	1338	1297	0.00
4	A_g	1044	1012	0.00
5	A_g	687	665	0.00
6	A_g	277	269	0.00
7	A_u	3219	3120	1.02
8	A_u	1144	1109	0.55
9	A_u	790	766	4.12
10	A_u	111	108	9.80
11	B_g	3198	3099	0.00
12	B_g	1335	1294	0.00
13	B_g	976	946	0.00
14	B_u	3139	3042	4.04
15	B_u	1548	1501	11.95
16	B_u	1265	1226	34.65
17	B_u	638	618	78.97
18	B_u	204	198	11.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.761	0.000
C2	0.000	-0.761	0.000
Cl3	-1.839	1.326	0.000
Cl4	1.839	-1.326	0.000
H5	0.440	1.183	0.904
H6	0.440	1.183	-0.904
H7	-0.440	-1.183	0.904
H8	-0.440	-1.183	-0.904

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5217	1.9235	2.7810	1.0902	1.0902	2.1884	2.1884
C2	1.5217		2.7810	1.9235	2.1884	2.1884	1.0902	1.0902
Cl3	1.9235	2.7810		4.5335	2.4558	2.4558	3.0108	3.0108
Cl4	2.7810	1.9235	4.5335		3.0108	3.0108	2.4558	2.4558
H5	1.0902	2.1884	2.4558	3.0108		1.8072	2.5246	3.1048
H6	1.0902	2.1884	2.4558	3.0108	1.8072		3.1048	2.5246
H7	2.1884	1.0902	3.0108	2.4558	2.5246	3.1048		1.8072
H8	2.1884	1.0902	3.0108	2.4558	3.1048	2.5246	1.8072

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

using model chemistry: QCISD/3-21G

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	107.073	C1	C2	H7	112.782
C1	C2	H8	112.782	C2	C1	Cl3	107.073
C2	C1	H5	112.782	C2	C1	H6	112.782
Cl3	C1	H5	105.806	Cl3	C1	H6	105.806
Cl4	C2	H7	105.806	Cl4	C2	H8	105.806
H5	C1	H6	111.955	H7	C2	H8	111.955

	hartrees
Energy at 0K	-992.537041
Energy at 298.15K	-992.541724
HF Energy	-992.222541
Nuclear repulsion energy	194.579312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3082	0.01
2	A	3113	3017	7.72
3	A	1530	1483	0.29
4	A	1354	1313	15.85
5	A	1227	1190	0.74
6	A	1032	1000	1.45
7	A	936	907	9.65
8	A	587	569	17.60
9	A	258	250	1.27
10	A	104	101	1.37
11	B	3192	3093	0.67
12	B	3106	3011	1.31
13	B	1534	1486	13.40
14	B	1337	1296	36.96
15	B	1170	1134	0.64
16	B	886	859	15.28
17	B	615	596	21.52
18	B	393	381	9.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.688	0.961
C2	-0.324	-0.688	0.961
Cl3	-0.324	1.743	-0.498
Cl4	0.324	-1.743	-0.498
H5	0.047	1.250	1.858
H6	1.407	0.643	0.836
H7	-0.047	-1.250	1.858
H8	-1.407	-0.643	0.836

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5216	1.9131	2.8347	1.0937	1.0908	2.1673	2.1878
C2	1.5216		2.8347	1.9131	2.1673	2.1878	1.0937	1.0908
Cl3	1.9131	2.8347		3.5451	2.4347	2.4468	3.8180	2.9398
Cl4	2.8347	1.9131	3.5451		3.8180	2.9398	2.4347	2.4468
H5	1.0937	2.1673	2.4347	3.8180		1.8057	2.5010	2.5963
H6	1.0908	2.1878	2.4468	2.9398	1.8057		2.5963	3.0943
H7	2.1673	1.0937	3.8180	2.4347	2.5010	2.5963		1.8057
H8	2.1878	1.0908	2.9398	2.4468	2.5963	3.0943	1.8057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	110.722	C1	C2	H7	110.868
C1	C2	H8	112.700	C2	C1	Cl3	110.722
C2	C1	H5	110.868	C2	C1	H6	112.700
Cl3	C1	H5	104.836	Cl3	C1	H6	105.809
Cl4	C2	H7	104.836	Cl4	C2	H8	105.809
H5	C1	H6	111.503	H7	C2	H8	111.503

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

using model chemistry: QCISD/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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