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	hartrees
Energy at 0K	-998.608077
Energy at 298.15K	-998.612646
Nuclear repulsion energy	207.337678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3060	4.91
2	A'	3060	3040	0.14
3	A'	2983	2964	5.39
4	A'	1425	1416	9.17
5	A'	1355	1346	11.61
6	A'	1255	1247	11.56
7	A'	1069	1062	6.13
8	A'	958	952	15.33
9	A'	626	622	11.27
10	A'	391	388	4.33
11	A'	261	259	0.82
12	A"	3059	3039	6.30
13	A"	1431	1421	1.57
14	A"	1195	1187	31.18
15	A"	1030	1023	39.27
16	A"	643	639	120.38
17	A"	306	304	1.55
18	A"	251	249	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.210	0.507	0.000
C2	-0.969	1.450	0.000
H3	1.174	1.021	0.000
Cl4	0.210	-0.524	1.480
Cl5	0.210	-0.524	-1.480
H6	-1.912	0.891	0.000
H7	-0.931	2.086	0.894
H8	-0.931	2.086	-0.894

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5102	1.0926	1.8041	1.8041	2.1565	2.1434	2.1434
C2	1.5102		2.1859	2.7352	2.7352	1.0963	1.0979	1.0979
H3	1.0926	2.1859		2.3472	2.3472	3.0889	2.5227	2.5227
Cl4	1.8041	2.7352	2.3472		2.9603	2.9490	2.9083	3.7085
Cl5	1.8041	2.7352	2.3472	2.9603		2.9490	3.7085	2.9083
H6	2.1565	1.0963	3.0889	2.9490	2.9490		1.7863	1.7863
H7	2.1434	1.0979	2.5227	2.9083	3.7085	1.7863		1.7887
H8	2.1434	1.0979	2.5227	3.7085	2.9083	1.7863	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.657	C1	C2	H7	109.524
C1	C2	H8	109.524	C2	C1	H3	113.269
C2	C1	Cl4	110.920	C2	C1	Cl5	110.920
H3	C1	Cl4	105.611	H3	C1	Cl5	105.611
Cl4	C1	Cl5	110.261	H6	C2	H7	109.002
H6	C2	H8	109.002	H7	C2	H8	109.106

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

using model chemistry: PBEPBE/aug-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	0.221
2	C	-0.628
3	H	0.192
4	Cl	-0.264
5	Cl	-0.264
6	H	0.259
7	H	0.242
8	H	0.242

	x	y	z	Total
	-0.314	2.084	0.000	2.107
CHELPG
AIM
ESP

	x	y	z
x	7.427	-0.659	0.000
y	-0.659	8.461	0.000
z	0.000	0.000	10.118

<r²>	148.363
(<r²>)^1/2	12.180

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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