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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	-997.678645
Energy at 298.15K	-997.683457
HF Energy	-997.101087
Nuclear repulsion energy	195.295947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	2984	0.00
2	A_g	1503	1428	0.00
3	A_g	1397	1328	0.00
4	A_g	1102	1047	0.00
5	A_g	827	786	0.00
6	A_g	315	299	0.00
7	A_u	3224	3064	5.37
8	A_u	1201	1141	4.13
9	A_u	799	759	2.68
10	A_u	135	129	6.10
11	B_g	3204	3044	0.00
12	B_g	1334	1267	0.00
13	B_g	1056	1003	0.00
14	B_u	3147	2991	18.83
15	B_u	1501	1426	4.10
16	B_u	1314	1248	44.83
17	B_u	784	745	77.95
18	B_u	223	212	8.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.473	0.591	0.000
C2	-0.473	-0.591	0.000
Cl3	-0.473	2.102	0.000
Cl4	0.473	-2.102	0.000
H5	1.102	0.585	0.890
H6	1.102	0.585	-0.890
H7	-1.102	-0.585	0.890
H8	-1.102	-0.585	-0.890

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5147	1.7822	2.6931	1.0893	1.0893	2.1576	2.1576
C2	1.5147		2.6931	1.7822	2.1576	2.1576	1.0893	1.0893
Cl3	1.7822	2.6931		4.3086	2.3603	2.3603	2.8992	2.8992
Cl4	2.6931	1.7822	4.3086		2.8992	2.8992	2.3603	2.3603
H5	1.0893	2.1576	2.3603	2.8992		1.7794	2.4946	3.0642
H6	1.0893	2.1576	2.3603	2.8992	1.7794		3.0642	2.4946
H7	2.1576	1.0893	2.8992	2.3603	2.4946	3.0642		1.7794
H8	2.1576	1.0893	2.8992	2.3603	3.0642	2.4946	1.7794

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

using model chemistry: MP2/6-311G**

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	109.278	C1	C2	H7	110.846
C1	C2	H8	110.846	C2	C1	Cl3	109.278
C2	C1	H5	110.846	C2	C1	H6	110.846
Cl3	C1	H5	108.133	Cl3	C1	H6	108.133
Cl4	C2	H7	108.133	Cl4	C2	H8	108.133
H5	C1	H6	109.523	H7	C2	H8	109.523

	hartrees
Energy at 0K	-997.676267
Energy at 298.15K	-997.681218
HF Energy	-997.098217
Nuclear repulsion energy	203.113824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3032	1.51
2	A	3128	2973	25.25
3	A	1488	1414	0.06
4	A	1395	1326	21.70
5	A	1269	1206	2.13
6	A	1091	1037	0.38
7	A	997	947	10.53
8	A	712	676	16.15
9	A	274	261	0.66
10	A	130	123	0.68
11	B	3202	3043	6.07
12	B	3122	2966	4.67
13	B	1481	1408	9.15
14	B	1374	1306	37.56
15	B	1208	1147	3.03
16	B	932	885	19.48
17	B	738	701	19.37
18	B	426	405	5.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.697	0.892
C2	-0.294	-0.697	0.892
Cl3	-0.294	1.675	-0.470
Cl4	0.294	-1.675	-0.470
H5	-0.001	1.205	1.812
H6	1.382	0.657	0.830
H7	0.001	-1.205	1.812
H8	-1.382	-0.657	0.830

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5134	1.7778	2.7359	1.0919	1.0899	2.1333	2.1560
C2	1.5134		2.7359	1.7778	2.1333	2.1560	1.0919	1.0899
Cl3	1.7778	2.7359		3.4021	2.3491	2.3531	3.6872	2.8834
Cl4	2.7359	1.7778	3.4021		3.6872	2.8834	2.3491	2.3531
H5	1.0919	2.1333	2.3491	3.6872		1.7829	2.4102	2.5179
H6	1.0899	2.1560	2.3531	2.8834	1.7829		2.5179	3.0605
H7	2.1333	1.0919	3.6872	2.3491	2.4102	2.5179		1.7829
H8	2.1560	1.0899	2.8834	2.3531	2.5179	3.0605	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.209	C1	C2	H7	108.854
C1	C2	H8	110.772	C2	C1	Cl3	112.209
C2	C1	H5	108.854	C2	C1	H6	110.772
Cl3	C1	H5	107.464	Cl3	C1	H6	107.859
Cl4	C2	H7	107.464	Cl4	C2	H8	107.859
H5	C1	H6	109.607	H7	C2	H8	109.607

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

using model chemistry: MP2/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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