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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	-997.635419
Energy at 298.15K	-997.640171
HF Energy	-997.079034
Nuclear repulsion energy	194.216655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3138	2989	0.00
2	A_g	1491	1420	0.00
3	A_g	1347	1283	0.00
4	A_g	1099	1047	0.00
5	A_g	813	775	0.00
6	A_g	311	296	0.00
7	A_u	3226	3073	4.74
8	A_u	1152	1097	1.98
9	A_u	783	746	2.08
10	A_u	127	121	6.21
11	B_g	3206	3054	0.00
12	B_g	1301	1239	0.00
13	B_g	1022	973	0.00
14	B_u	3143	2994	17.53
15	B_u	1490	1419	5.10
16	B_u	1257	1197	33.86
17	B_u	773	736	76.08
18	B_u	219	209	8.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	0.000
C2	0.000	-0.760	0.000
Cl3	-1.691	1.352	0.000
Cl4	1.691	-1.352	0.000
H5	0.499	1.154	0.897
H6	0.499	1.154	-0.897
H7	-0.499	-1.154	0.897
H8	-0.499	-1.154	-0.897

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5199	1.7919	2.7060	1.0997	1.0997	2.1721	2.1721
C2	1.5199		2.7060	1.7919	2.1721	2.1721	1.0997	1.0997
Cl3	1.7919	2.7060		4.3309	2.3753	2.3753	2.9169	2.9169
Cl4	2.7060	1.7919	4.3309		2.9169	2.9169	2.3753	2.3753
H5	1.0997	2.1721	2.3753	2.9169		1.7940	2.5152	3.0894
H6	1.0997	2.1721	2.3753	2.9169	1.7940		3.0894	2.5152
H7	2.1721	1.0997	2.9169	2.3753	2.5152	3.0894		1.7940
H8	2.1721	1.0997	2.9169	2.3753	3.0894	2.5152	1.7940

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

using model chemistry: MP2/cc-pVDZ

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	109.309	C1	C2	H7	111.008
C1	C2	H8	111.008	C2	C1	Cl3	109.309
C2	C1	H5	111.008	C2	C1	H6	111.008
Cl3	C1	H5	108.057	Cl3	C1	H6	108.057
Cl4	C2	H7	108.057	Cl4	C2	H8	108.057
H5	C1	H6	109.307	H7	C2	H8	109.307

	hartrees
Energy at 0K	-997.633178
Energy at 298.15K	-997.638070
HF Energy	-997.076151
Nuclear repulsion energy	202.011524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3043	1.16
2	A	3127	2978	24.08
3	A	1472	1402	0.31
4	A	1352	1288	20.35
5	A	1241	1182	1.20
6	A	1078	1027	1.39
7	A	977	931	9.55
8	A	701	668	15.69
9	A	268	255	0.68
10	A	123	117	0.77
11	B	3206	3053	5.17
12	B	3119	2971	4.30
13	B	1467	1398	9.14
14	B	1325	1262	35.31
15	B	1171	1116	1.00
16	B	911	868	16.21
17	B	726	691	18.64
18	B	419	399	6.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.700	0.898
C2	-0.295	-0.700	0.898
Cl3	-0.295	1.683	-0.474
Cl4	0.295	-1.683	-0.474
H5	-0.002	1.217	1.825
H6	1.393	0.663	0.838
H7	0.002	-1.217	1.825
H8	-1.393	-0.663	0.838

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5182	1.7877	2.7494	1.1019	1.1002	2.1485	2.1697
C2	1.5182		2.7494	1.7877	2.1485	2.1697	1.1019	1.1002
Cl3	1.7877	2.7494		3.4177	2.3633	2.3681	3.7120	2.9038
Cl4	2.7494	1.7877	3.4177		3.7120	2.9038	2.3633	2.3681
H5	1.1019	2.1485	2.3633	3.7120		1.7959	2.4333	2.5376
H6	1.1002	2.1697	2.3681	2.9038	1.7959		2.5376	3.0849
H7	2.1485	1.1019	3.7120	2.3633	2.4333	2.5376		1.7959
H8	2.1697	1.1002	2.9038	2.3681	2.5376	3.0849	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.281	C1	C2	H7	109.136
C1	C2	H8	110.908	C2	C1	Cl3	112.281
C2	C1	H5	109.136	C2	C1	H6	110.908
Cl3	C1	H5	107.347	Cl3	C1	H6	107.789
Cl4	C2	H7	107.347	Cl4	C2	H8	107.789
H5	C1	H6	109.278	H7	C2	H8	109.278

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

using model chemistry: MP2/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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