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	hartrees
Energy at 0K	-998.929965
Energy at 298.15K	-998.934657
Nuclear repulsion energy	207.739028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3060	5.41
2	A'	3146	3036	0.98
3	A'	3060	2953	5.99
4	A'	1448	1398	8.10
5	A'	1388	1339	9.69
6	A'	1291	1246	14.72
7	A'	1106	1067	7.04
8	A'	988	954	15.97
9	A'	649	627	14.07
10	A'	403	389	5.18
11	A'	275	265	1.16
12	A"	3153	3043	5.56
13	A"	1454	1403	1.68
14	A"	1232	1189	36.19
15	A"	1059	1022	44.24
16	A"	691	666	119.87
17	A"	319	307	1.15
18	A"	270	260	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.546	0.000
C2	-1.450	0.964	0.000
H3	0.691	1.397	0.000
Cl4	0.395	-0.402	1.476
Cl5	0.395	-0.402	-1.476
H6	-2.107	0.083	0.000
H7	-1.660	1.568	0.896
H8	-1.660	1.568	-0.896

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5094	1.0964	1.7984	1.7984	2.1571	2.1453	2.1453
C2	1.5094		2.1843	2.7300	2.7300	1.0989	1.1003	1.1003
H3	1.0964	2.1843		2.3462	2.3462	3.0908	2.5215	2.5215
Cl4	1.7984	2.7300	2.3462		2.9522	2.9454	2.9054	3.7056
Cl5	1.7984	2.7300	2.3462	2.9522		2.9454	3.7056	2.9054
H6	2.1571	1.0989	3.0908	2.9454	2.9454		1.7904	1.7904
H7	2.1453	1.1003	2.5215	2.9054	3.7056	1.7904		1.7918
H8	2.1453	1.1003	2.5215	3.7056	2.9054	1.7904	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.596	C1	C2	H7	109.587
C1	C2	H8	109.587	C2	C1	H3	112.954
C2	C1	Cl4	110.939	C2	C1	Cl5	110.939
H3	C1	Cl4	105.720	H3	C1	Cl5	105.720
Cl4	C1	Cl5	110.333	H6	C2	H7	109.006
H6	C2	H8	109.006	H7	C2	H8	109.034

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

using model chemistry: B3PW91/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	-0.207
2	C	-0.008
3	H	0.131
4	Cl	-0.067
5	Cl	-0.067
6	H	0.077
7	H	0.070
8	H	0.070

	x	y	z	Total
	-1.099	1.860	0.000	2.161
CHELPG
AIM
ESP

<r²>	147.363
(<r²>)^1/2	12.139

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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