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	hartrees
Energy at 0K	-998.510134
Energy at 298.15K	-998.514739
Nuclear repulsion energy	206.471812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3062	5.68
2	A'	3073	3038	0.36
3	A'	2995	2961	6.13
4	A'	1437	1420	9.28
5	A'	1369	1353	14.20
6	A'	1262	1247	14.63
7	A'	1076	1064	6.25
8	A'	964	953	18.19
9	A'	627	620	13.18
10	A'	396	392	5.55
11	A'	267	264	1.11
12	A"	3080	3045	6.44
13	A"	1441	1424	3.09
14	A"	1221	1207	38.67
15	A"	1038	1026	46.67
16	A"	647	640	139.65
17	A"	314	311	1.32
18	A"	268	265	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.211	0.504	0.000
C2	-0.971	1.454	0.000
H3	1.177	1.026	0.000
Cl4	0.211	-0.525	1.489
Cl5	0.211	-0.525	-1.489
H6	-1.920	0.896	0.000
H7	-0.932	2.093	0.897
H8	-0.932	2.093	-0.897

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5164	1.0981	1.8102	1.8102	2.1663	2.1526	2.1526
C2	1.5164		2.1904	2.7444	2.7444	1.1003	1.1018	1.1018
H3	1.0981	2.1904		2.3575	2.3575	3.0994	2.5276	2.5276
Cl4	1.8102	2.7444	2.3575		2.9782	2.9625	2.9171	3.7218
Cl5	1.8102	2.7444	2.3575	2.9782		2.9625	3.7218	2.9171
H6	2.1663	1.1003	3.0994	2.9625	2.9625		1.7922	1.7922
H7	2.1526	1.1018	2.5276	2.9171	3.7218	1.7922		1.7938
H8	2.1526	1.1018	2.5276	3.7218	2.9171	1.7922	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.756	C1	C2	H7	109.586
C1	C2	H8	109.586	C2	C1	H3	112.832
C2	C1	Cl4	110.861	C2	C1	Cl5	110.861
H3	C1	Cl4	105.689	H3	C1	Cl5	105.689
Cl4	C1	Cl5	110.690	H6	C2	H7	108.949
H6	C2	H8	108.949	H7	C2	H8	108.985

All results from a given calculation for CH₃CHCl₂ (Ethane, 1,1-dichloro-)

using model chemistry: PBEPBE/6-31+G**

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	-0.273
2	C	-0.589
3	H	0.258
4	Cl	0.002
5	Cl	0.002
6	H	0.209
7	H	0.196
8	H	0.196

	x	y	z	Total
	-0.312	2.241	0.000	2.263
CHELPG
AIM
ESP

	x	y	z
x	6.153	-0.583	0.000
y	-0.583	7.279	0.000
z	0.000	0.000	9.066

<r²>	149.638
(<r²>)^1/2	12.233

All results from a given calculation for CH3CHCl2 (Ethane, 1,1-dichloro-)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for CH₃CHCl₂ (Ethane, 1,1-dichloro-)