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	hartrees
Energy at 0K	-43.558587
Energy at 298.15K	-43.563183
Nuclear repulsion energy	64.286758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3064	23.83
2	A'	3150	3042	2.98
3	A'	3063	2958	14.59
4	A'	1479	1428	7.45
5	A'	1412	1363	6.18
6	A'	1289	1245	21.56
7	A'	1093	1056	3.47
8	A'	974	941	16.75
9	A'	633	611	14.70
10	A'	390	377	5.40
11	A'	264	255	0.98
12	A"	3137	3029	20.32
13	A"	1484	1433	1.57
14	A"	1250	1208	50.49
15	A"	1064	1027	49.54
16	A"	671	648	138.31
17	A"	310	300	1.21
18	A"	264	255	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.411	0.000
C2	-1.495	0.061	0.000
H3	0.189	1.491	0.000
Cl4	0.812	-0.237	1.499
Cl5	0.812	-0.237	-1.499
H6	-1.634	-1.031	0.000
H7	-1.970	0.488	0.900
H8	-1.970	0.488	-0.900

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5352	1.0957	1.8236	1.8236	2.1793	2.1674	2.1674
C2	1.5352		2.2084	2.7668	2.7668	1.1010	1.1033	1.1033
H3	1.0957	2.2084		2.3706	2.3706	3.1112	2.5451	2.5451
Cl4	1.8236	2.7668	2.3706		2.9972	2.9761	2.9368	3.7440
Cl5	1.8236	2.7668	2.3706	2.9972		2.9761	3.7440	2.9368
H6	2.1793	1.1010	3.1112	2.9761	2.9761		1.7967	1.7967
H7	2.1674	1.1033	2.5451	2.9368	3.7440	1.7967		1.7993
H8	2.1674	1.1033	2.5451	3.7440	2.9368	1.7967	1.7993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.439	C1	C2	H7	109.374
C1	C2	H8	109.374	C2	C1	H3	113.094
C2	C1	Cl4	110.633	C2	C1	Cl5	110.633
H3	C1	Cl4	105.884	H3	C1	Cl5	105.884
Cl4	C1	Cl5	110.526	H6	C2	H7	109.189
H6	C2	H8	109.189	H7	C2	H8	109.256

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

using model chemistry: B3LYP/CEP-31G*

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	-0.213
2	C	-0.360
3	H	0.236
4	Cl	-0.099
5	Cl	-0.099
6	H	0.187
7	H	0.174
8	H	0.174

	x	y	z	Total
	-2.061	1.157	0.000	2.364
CHELPG
AIM
ESP

	x	y	z
x	6.011	-0.564	0.000
y	-0.564	4.530	0.000
z	0.000	0.000	7.967

<r²>	90.144
(<r²>)^1/2	9.494

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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