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	hartrees
Energy at 0K	-994.415814
Energy at 298.15K	-994.420468
Nuclear repulsion energy	205.885710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3059	4.22
2	A'	3154	3035	1.13
3	A'	3072	2955	3.69
4	A'	1548	1489	10.04
5	A'	1469	1414	14.34
6	A'	1338	1288	11.39
7	A'	1108	1066	1.67
8	A'	988	950	19.65
9	A'	623	599	14.02
10	A'	402	386	5.53
11	A'	270	260	0.98
12	A"	3141	3021	5.22
13	A"	1551	1492	3.88
14	A"	1276	1228	38.11
15	A"	1117	1075	40.00
16	A"	634	610	126.47
17	A"	324	312	1.41
18	A"	270	259	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.561	0.000
C2	-1.473	0.955	0.000
H3	0.667	1.419	0.000
Cl4	0.401	-0.402	1.492
Cl5	0.401	-0.402	-1.492
H6	-2.099	0.060	0.000
H7	-1.691	1.548	0.893
H8	-1.691	1.548	-0.893

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5245	1.0868	1.8210	1.8210	2.1581	2.1520	2.1520
C2	1.5245		2.1900	2.7534	2.7534	1.0920	1.0942	1.0942
H3	1.0868	2.1900		2.3693	2.3693	3.0822	2.5249	2.5249
Cl4	1.8210	2.7534	2.3693		2.9850	2.9487	2.9227	3.7245
Cl5	1.8210	2.7534	2.3693	2.9850		2.9487	3.7245	2.9227
H6	2.1581	1.0920	3.0822	2.9487	2.9487		1.7830	1.7830
H7	2.1520	1.0942	2.5249	2.9227	3.7245	1.7830		1.7855
H8	2.1520	1.0942	2.5249	3.7245	2.9227	1.7830	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.036	C1	C2	H7	109.431
C1	C2	H8	109.431	C2	C1	H3	112.918
C2	C1	Cl4	110.460	C2	C1	Cl5	110.460
H3	C1	Cl4	106.379	H3	C1	Cl5	106.379
Cl4	C1	Cl5	110.089	H6	C2	H7	109.285
H6	C2	H8	109.285	H7	C2	H8	109.357

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

using model chemistry: B3LYP/3-21G*

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	-0.416
2	C	-0.553
3	H	0.290
4	Cl	-0.006
5	Cl	-0.006
6	H	0.237
7	H	0.227
8	H	0.227

	x	y	z	Total
	-1.185	2.012	0.000	2.335
CHELPG
AIM
ESP

	x	y	z
x	4.872	-0.789	0.000
y	-0.789	5.117	0.000
z	0.000	0.000	7.495

<r²>	150.005
(<r²>)^1/2	12.248

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

using model chemistry: B3LYP/3-21G*

States and conformations

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