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	hartrees
Energy at 0K	-43.516733
Energy at 298.15K	-43.521303
Nuclear repulsion energy	63.286930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3069	15.00
2	A'	3119	3040	4.30
3	A'	3011	2935	9.64
4	A'	1494	1456	10.36
5	A'	1442	1405	13.82
6	A'	1293	1260	25.13
7	A'	1105	1077	6.08
8	A'	991	966	17.66
9	A'	598	583	17.48
10	A'	381	371	8.03
11	A'	252	246	1.58
12	A"	3102	3023	13.51
13	A"	1504	1465	4.03
14	A"	1249	1217	49.25
15	A"	1085	1058	43.53
16	A"	624	608	140.51
17	A"	307	299	1.28
18	A"	255	249	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.428	0.000
C2	-1.500	0.146	0.000
H3	0.265	1.484	0.000
Cl4	0.810	-0.287	1.544
Cl5	0.810	-0.287	-1.544
H6	-1.694	-0.931	0.000
H7	-1.958	0.588	0.893
H8	-1.958	0.588	-0.893

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5267	1.0890	1.8846	1.8846	2.1718	2.1575	2.1575
C2	1.5267		2.2158	2.8125	2.8125	1.0938	1.0965	1.0965
H3	1.0890	2.2158		2.4121	2.4121	3.1101	2.5576	2.5576
Cl4	1.8846	2.8125	2.4121		3.0876	3.0117	2.9753	3.7902
Cl5	1.8846	2.8125	2.4121	3.0876		3.0117	3.7902	2.9753
H6	2.1718	1.0938	3.1101	3.0117	3.0117		1.7819	1.7819
H7	2.1575	1.0965	2.5576	2.9753	3.7902	1.7819		1.7857
H8	2.1575	1.0965	2.5576	3.7902	2.9753	1.7819	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.868	C1	C2	H7	109.579
C1	C2	H8	109.579	C2	C1	H3	114.766
C2	C1	Cl4	110.634	C2	C1	Cl5	110.634
H3	C1	Cl4	105.265	H3	C1	Cl5	105.265
Cl4	C1	Cl5	110.004	H6	C2	H7	108.880
H6	C2	H8	108.880	H7	C2	H8	109.023

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

using model chemistry: B3LYP/CEP-121G

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	-0.483
2	C	-0.389
3	H	0.251
4	Cl	0.034
5	Cl	0.034
6	H	0.193
7	H	0.180
8	H	0.180

	x	y	z	Total
	-2.251	1.538	0.000	2.726
CHELPG
AIM
ESP

	x	y	z
x	6.180	-0.752	0.000
y	-0.752	4.789	0.000
z	0.000	0.000	8.650

<r²>	93.275
(<r²>)^1/2	9.658

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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