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	hartrees
Energy at 0K	-998.987899
Energy at 298.15K	-998.992407
Nuclear repulsion energy	190.538548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3028	3022	0.00
2	A_g	1426	1423	0.00
3	A_g	1258	1256	0.00
4	A_g	1027	1025	0.00
5	A_g	691	689	0.00
6	A_g	282	282	0.00
7	A_u	3112	3106	2.51
8	A_u	1078	1076	1.08
9	A_u	752	751	2.07
10	A_u	108	108	6.66
11	B_g	3090	3084	0.00
12	B_g	1238	1235	0.00
13	B_g	960	958	0.00
14	B_u	3036	3030	12.53
15	B_u	1424	1422	5.43
16	B_u	1186	1183	30.96
17	B_u	651	650	112.45
18	B_u	206	205	9.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.486	0.588	0.000
C2	-0.486	-0.588	0.000
Cl3	-0.486	2.159	0.000
Cl4	0.486	-2.159	0.000
H5	1.112	0.605	0.904
H6	1.112	0.605	-0.904
H7	-1.112	-0.605	0.904
H8	-1.112	-0.605	-0.904

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5248	1.8474	2.7463	1.1001	1.1001	2.1898	2.1898
C2	1.5248		2.7463	1.8474	2.1898	2.1898	1.1001	1.1001
Cl3	1.8474	2.7463		4.4255	2.4051	2.4051	2.9750	2.9750
Cl4	2.7463	1.8474	4.4255		2.9750	2.9750	2.4051	2.4051
H5	1.1001	2.1898	2.4051	2.9750		1.8081	2.5331	3.1122
H6	1.1001	2.1898	2.4051	2.9750	1.8081		3.1122	2.5331
H7	2.1898	1.1001	2.9750	2.4051	2.5331	3.1122		1.8081
H8	2.1898	1.1001	2.9750	2.4051	3.1122	2.5331	1.8081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	108.676	C1	C2	H7	112.056
C1	C2	H8	112.056	C2	C1	Cl3	108.676
C2	C1	H5	112.056	C2	C1	H6	112.056
Cl3	C1	H5	106.605	Cl3	C1	H6	106.605
Cl4	C2	H7	106.605	Cl4	C2	H8	106.605
H5	C1	H6	110.526	H7	C2	H8	110.526

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.588
2	C	0.588
3	Cl	-0.069
4	Cl	-0.069
5	H	-0.259
6	H	-0.259
7	H	-0.259
8	H	-0.259

	x	y	z
x	7.791	-1.342	0.000
y	-1.342	11.931	0.000
z	0.000	0.000	6.899

<r²>	208.646
(<r²>)^1/2	14.445

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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