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	hartrees
Energy at 0K	-999.051103
Energy at 298.15K	-999.055818
Nuclear repulsion energy	208.985330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3042	8.00
2	A'	3185	3024	0.23
3	A'	3100	2943	5.83
4	A'	1509	1432	8.10
5	A'	1438	1365	11.03
6	A'	1330	1262	14.36
7	A'	1125	1068	4.15
8	A'	1009	958	15.20
9	A'	663	629	14.21
10	A'	407	386	5.20
11	A'	279	264	1.49
12	A"	3186	3024	6.91
13	A"	1513	1436	2.11
14	A"	1292	1226	43.74
15	A"	1089	1034	46.57
16	A"	712	676	122.28
17	A"	319	303	0.67
18	A"	274	260	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.211	0.497	0.000
C2	-0.970	1.435	0.000
H3	1.160	1.027	0.000
Cl4	0.211	-0.518	1.468
Cl5	0.211	-0.518	-1.468
H6	-1.904	0.872	0.000
H7	-0.935	2.067	0.889
H8	-0.935	2.067	-0.889

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5073	1.0868	1.7856	1.7856	2.1474	2.1373	2.1373
C2	1.5073		2.1682	2.7137	2.7137	1.0902	1.0915	1.0915
H3	1.0868	2.1682		2.3335	2.3335	3.0674	2.5026	2.5026
Cl4	1.7856	2.7137	2.3335		2.9368	2.9259	2.8871	3.6819
Cl5	1.7856	2.7137	2.3335	2.9368		2.9259	3.6819	2.8871
H6	2.1474	1.0902	3.0674	2.9259	2.9259		1.7763	1.7763
H7	2.1373	1.0915	2.5026	2.8871	3.6819	1.7763		1.7778
H8	2.1373	1.0915	2.5026	3.6819	2.8871	1.7763	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.498	C1	C2	H7	109.624
C1	C2	H8	109.624	C2	C1	H3	112.395
C2	C1	Cl4	110.719	C2	C1	Cl5	110.719
H3	C1	Cl4	106.092	H3	C1	Cl5	106.092
Cl4	C1	Cl5	110.645	H6	C2	H7	109.008
H6	C2	H8	109.008	H7	C2	H8	109.054

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

using model chemistry: B1B95/6-31G*

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	-0.361
2	C	-0.480
3	H	0.259
4	Cl	-0.011
5	Cl	-0.011
6	H	0.209
7	H	0.198
8	H	0.198

	x	y	z	Total
	-0.280	2.215	0.000	2.233
CHELPG
AIM
ESP

	x	y	z
x	4.635	-0.461	0.000
y	-0.461	5.840	0.000
z	0.000	0.000	7.512

<r²>	146.003
(<r²>)^1/2	12.083

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

using model chemistry: B1B95/6-31G*

States and conformations

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