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	hartrees
Energy at 0K	-999.091536
Energy at 298.15K	-999.096210
Nuclear repulsion energy	206.950708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3055	10.75
2	A'	3133	3028	3.14
3	A'	3052	2949	8.27
4	A'	1498	1447	8.50
5	A'	1432	1384	10.20
6	A'	1320	1276	18.41
7	A'	1106	1069	2.90
8	A'	992	958	17.15
9	A'	637	616	14.04
10	A'	402	388	5.40
11	A'	275	265	0.69
12	A"	3120	3015	11.45
13	A"	1501	1451	1.95
14	A"	1282	1239	42.46
15	A"	1085	1048	46.28
16	A"	661	639	142.99
17	A"	320	310	1.40
18	A"	269	260	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.548	0.000
C2	-1.451	0.970	0.000
H3	0.684	1.391	0.000
Cl4	0.396	-0.404	1.486
Cl5	0.396	-0.404	-1.486
H6	-2.109	0.101	0.000
H7	-1.661	1.571	0.888
H8	-1.661	1.571	-0.888

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5115	1.0851	1.8088	1.8088	2.1560	2.1432	2.1432
C2	1.5115		2.1764	2.7403	2.7403	1.0903	1.0922	1.0922
H3	1.0851	2.1764		2.3479	2.3479	3.0765	2.5142	2.5142
Cl4	1.8088	2.7403	2.3479		2.9716	2.9557	2.9136	3.7103
Cl5	1.8088	2.7403	2.3479	2.9716		2.9557	3.7103	2.9136
H6	2.1560	1.0903	3.0765	2.9557	2.9557		1.7747	1.7747
H7	2.1432	1.0922	2.5142	2.9136	3.7103	1.7747		1.7760
H8	2.1432	1.0922	2.5142	3.7103	2.9136	1.7747	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.881	C1	C2	H7	109.751
C1	C2	H8	109.751	C2	C1	H3	112.868
C2	C1	Cl4	110.925	C2	C1	Cl5	110.925
H3	C1	Cl4	105.718	H3	C1	Cl5	105.718
Cl4	C1	Cl5	110.455	H6	C2	H7	108.813
H6	C2	H8	108.813	H7	C2	H8	108.791

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	-0.379	-0.006
2	C	-0.580	-0.213
3	H	0.301	0.164
4	Cl	-0.035	-0.126
5	Cl	-0.035	-0.126
6	H	0.250	0.113
7	H	0.239	0.097
8	H	0.239	0.097

	x	y	z	Total
	-1.190	2.018	0.000	2.342
CHELPG
AIM
ESP	-1.159	2.098	0.000	2.396

	x	y	z
x	5.510	-0.961	0.000
y	-0.961	5.670	0.000
z	0.000	0.000	8.296

<r²>	149.323
(<r²>)^1/2	12.220

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

using model chemistry: B3LYP/6-311G*

States and conformations

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