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	hartrees
Energy at 0K	-998.940239
Energy at 298.15K	-998.944765
Nuclear repulsion energy	204.316950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3069	7.21
2	A'	3066	3049	1.38
3	A'	2982	2966	8.11
4	A'	1449	1442	8.03
5	A'	1381	1373	8.57
6	A'	1266	1259	17.10
7	A'	1063	1057	4.48
8	A'	951	946	19.89
9	A'	604	601	14.56
10	A'	388	386	6.15
11	A'	259	257	0.91
12	A"	3052	3036	9.38
13	A"	1454	1446	2.50
14	A"	1216	1210	44.68
15	A"	1041	1036	39.91
16	A"	605	602	151.76
17	A"	309	307	1.98
18	A"	257	256	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.556	0.000
C2	-1.461	0.991	0.000
H3	0.702	1.397	0.000
Cl4	0.398	-0.412	1.508
Cl5	0.398	-0.412	-1.508
H6	-2.130	0.118	0.000
H7	-1.664	1.597	0.896
H8	-1.664	1.597	-0.896

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5244	1.0950	1.8354	1.8354	2.1747	2.1577	2.1577
C2	1.5244		2.2009	2.7741	2.7741	1.0992	1.1012	1.1012
H3	1.0950	2.2009		2.3740	2.3740	3.1072	2.5379	2.5379
Cl4	1.8354	2.7741	2.3740		3.0159	2.9908	2.9428	3.7505
Cl5	1.8354	2.7741	2.3740	3.0159		2.9908	3.7505	2.9428
H6	2.1747	1.0992	3.1072	2.9908	2.9908		1.7912	1.7912
H7	2.1577	1.1012	2.5379	2.9428	3.7505	1.7912		1.7926
H8	2.1577	1.1012	2.5379	3.7505	2.9428	1.7912	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.931	C1	C2	H7	109.477
C1	C2	H8	109.477	C2	C1	H3	113.317
C2	C1	Cl4	110.976	C2	C1	Cl5	110.976
H3	C1	Cl4	105.411	H3	C1	Cl5	105.411
Cl4	C1	Cl5	110.490	H6	C2	H7	108.981
H6	C2	H8	108.981	H7	C2	H8	108.963

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

using model chemistry: BLYP/6-31+G**

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	-0.171
2	C	-0.513
3	H	0.226
4	Cl	-0.034
5	Cl	-0.034
6	H	0.183
7	H	0.172
8	H	0.172

	x	y	z	Total
	-1.173	2.008	0.000	2.326
CHELPG
AIM
ESP

<r²>	152.643
(<r²>)^1/2	12.355

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

using model chemistry: BLYP/6-31+G**

States and conformations

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