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	hartrees
Energy at 0K	-998.939406
Energy at 298.15K	-998.943938
Nuclear repulsion energy	205.142072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3060	8.40
2	A'	3057	3041	0.10
3	A'	2977	2961	6.57
4	A'	1442	1434	5.29
5	A'	1371	1364	3.87
6	A'	1260	1253	15.81
7	A'	1060	1054	5.10
8	A'	952	947	16.85
9	A'	610	607	13.75
10	A'	387	385	5.23
11	A'	257	255	0.84
12	A"	3047	3030	9.01
13	A"	1448	1440	0.79
14	A"	1201	1194	41.06
15	A"	1038	1032	34.03
16	A"	618	615	131.32
17	A"	307	305	1.74
18	A"	258	256	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.212	0.513	0.000
C2	-0.977	1.466	0.000
H3	1.180	1.023	0.000
Cl4	0.212	-0.530	1.499
Cl5	0.212	-0.530	-1.499
H6	-1.923	0.908	0.000
H7	-0.936	2.103	0.897
H8	-0.936	2.103	-0.897

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5238	1.0942	1.8260	1.8260	2.1709	2.1566	2.1566
C2	1.5238		2.2013	2.7650	2.7650	1.0984	1.1006	1.1006
H3	1.0942	2.2013		2.3656	2.3656	3.1044	2.5387	2.5387
Cl4	1.8260	2.7650	2.3656		2.9982	2.9786	2.9350	3.7404
Cl5	1.8260	2.7650	2.3656	2.9982		2.9786	3.7404	2.9350
H6	2.1709	1.0984	3.1044	2.9786	2.9786		1.7906	1.7906
H7	2.1566	1.1006	2.5387	2.9350	3.7404	1.7906		1.7931
H8	2.1566	1.1006	2.5387	3.7404	2.9350	1.7906	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.720	C1	C2	H7	109.464
C1	C2	H8	109.464	C2	C1	H3	113.437
C2	C1	Cl4	110.937	C2	C1	Cl5	110.937
H3	C1	Cl4	105.454	H3	C1	Cl5	105.454
Cl4	C1	Cl5	110.364	H6	C2	H7	109.033
H6	C2	H8	109.033	H7	C2	H8	109.101

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.046
2	C	-0.326
3	H	0.159
4	Cl	-0.143
5	Cl	-0.143
6	H	0.143
7	H	0.131
8	H	0.131

	x	y	z	Total
	-0.308	2.156	0.000	2.178
CHELPG
AIM
ESP

	x	y	z
x	5.604	-0.579	0.000
y	-0.579	6.812	0.000
z	0.000	0.000	8.612

<r²>	150.817
(<r²>)^1/2	12.281

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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