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	hartrees
Energy at 0K	-998.734495
Energy at 298.15K	-998.739213
HF Energy	-998.734495
Nuclear repulsion energy	209.354600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3043	6.54
2	A'	3146	3024	0.23
3	A'	3062	2943	5.69
4	A'	1474	1417	9.02
5	A'	1408	1353	11.58
6	A'	1308	1257	11.09
7	A'	1112	1069	5.00
8	A'	997	958	14.92
9	A'	660	634	11.79
10	A'	407	391	4.15
11	A'	275	264	1.04
12	A"	3143	3021	7.14
13	A"	1479	1422	1.64
14	A"	1254	1205	32.46
15	A"	1073	1031	41.61
16	A"	706	678	109.40
17	A"	318	306	1.00
18	A"	266	255	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.210	0.499	0.000
C2	-0.966	1.436	0.000
H3	1.161	1.021	0.000
Cl4	0.210	-0.519	1.464
Cl5	0.210	-0.519	-1.464
H6	-1.899	0.875	0.000
H7	-0.931	2.067	0.889
H8	-0.931	2.067	-0.889

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5033	1.0851	1.7833	1.7833	2.1420	2.1330	2.1330
C2	1.5033		2.1673	2.7109	2.7109	1.0890	1.0904	1.0904
H3	1.0851	2.1673		2.3281	2.3281	3.0638	2.5026	2.5026
Cl4	1.7833	2.7109	2.3281		2.9280	2.9213	2.8848	3.6777
Cl5	1.7833	2.7109	2.3281	2.9280		2.9213	3.6777	2.8848
H6	2.1420	1.0890	3.0638	2.9213	2.9213		1.7742	1.7742
H7	2.1330	1.0904	2.5026	2.8848	3.6777	1.7742		1.7772
H8	2.1330	1.0904	2.5026	3.6777	2.8848	1.7742	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.419	C1	C2	H7	109.622
C1	C2	H8	109.622	C2	C1	H3	112.716
C2	C1	Cl4	110.851	C2	C1	Cl5	110.851
H3	C1	Cl4	105.929	H3	C1	Cl5	105.929
Cl4	C1	Cl5	110.355	H6	C2	H7	108.994
H6	C2	H8	108.994	H7	C2	H8	109.166

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.007
2	C	-0.255
3	H	0.148
4	Cl	-0.118
5	Cl	-0.118
6	H	0.123
7	H	0.114
8	H	0.114

	x	y	z	Total
	-0.285	2.082	0.000	2.102
CHELPG
AIM
ESP

	x	y	z
x	5.814	-0.614	0.000
y	-0.614	6.987	0.000
z	0.000	0.000	8.572

<r²>	145.654
(<r²>)^1/2	12.069

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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