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	hartrees
Energy at 0K	-998.499560
Energy at 298.15K	-998.504168
Nuclear repulsion energy	206.524088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3061	7.35
2	A'	3080	3036	1.26
3	A'	3005	2962	5.43
4	A'	1461	1440	7.91
5	A'	1388	1368	11.42
6	A'	1280	1262	15.83
7	A'	1085	1070	5.63
8	A'	973	959	17.85
9	A'	631	622	13.95
10	A'	396	391	5.83
11	A'	268	264	1.20
12	A"	3086	3042	7.08
13	A"	1466	1445	2.09
14	A"	1238	1220	41.33
15	A"	1051	1036	45.43
16	A"	653	643	135.49
17	A"	315	311	1.24
18	A"	272	268	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.211	0.504	0.000
C2	-0.974	1.451	0.000
H3	1.176	1.030	0.000
Cl4	0.211	-0.524	1.489
Cl5	0.211	-0.524	-1.489
H6	-1.920	0.888	0.000
H7	-0.936	2.090	0.898
H8	-0.936	2.090	-0.898

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5167	1.0983	1.8096	1.8096	2.1655	2.1533	2.1533
C2	1.5167		2.1901	2.7426	2.7426	1.1008	1.1025	1.1025
H3	1.0983	2.1901		2.3584	2.3584	3.0987	2.5276	2.5276
Cl4	1.8096	2.7426	2.3584		2.9780	2.9586	2.9153	3.7209
Cl5	1.8096	2.7426	2.3584	2.9780		2.9586	3.7209	2.9153
H6	2.1655	1.1008	3.0987	2.9586	2.9586		1.7936	1.7936
H7	2.1533	1.1025	2.5276	2.9153	3.7209	1.7936		1.7953
H8	2.1533	1.1025	2.5276	3.7209	2.9153	1.7936	1.7953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.645	C1	C2	H7	109.581
C1	C2	H8	109.581	C2	C1	H3	112.781
C2	C1	Cl4	110.771	C2	C1	Cl5	110.771
H3	C1	Cl4	105.789	H3	C1	Cl5	105.789
Cl4	C1	Cl5	110.738	H6	C2	H7	108.992
H6	C2	H8	108.992	H7	C2	H8	109.022

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

using model chemistry: PBEPBE/6-31G*

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	-0.353
2	C	-0.468
3	H	0.250
4	Cl	-0.011
5	Cl	-0.011
6	H	0.205
7	H	0.194
8	H	0.194

	x	y	z	Total
	-0.292	2.212	0.000	2.231
CHELPG
AIM
ESP

	x	y	z
x	4.776	-0.533	0.000
y	-0.533	6.064	0.000
z	0.000	0.000	7.879

<r²>	149.083
(<r²>)^1/2	12.210

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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