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	hartrees
Energy at 0K	-998.961053
Energy at 298.15K	-998.965632
Nuclear repulsion energy	201.937369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3089	3.91
2	A'	3165	3044	3.33
3	A'	3066	2950	4.53
4	A'	1522	1464	10.24
5	A'	1468	1412	13.79
6	A'	1325	1274	19.73
7	A'	1124	1082	6.32
8	A'	1015	976	20.55
9	A'	600	577	18.20
10	A'	390	375	7.80
11	A'	255	245	1.52
12	A"	3145	3026	6.13
13	A"	1529	1471	4.87
14	A"	1257	1209	52.65
15	A"	1104	1062	42.65
16	A"	617	594	139.20
17	A"	314	302	1.55
18	A"	259	249	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.584	0.000
C2	-1.444	1.021	0.000
H3	0.722	1.395	0.000
Cl4	0.393	-0.424	1.534
Cl5	0.393	-0.424	-1.534
H6	-2.115	0.158	0.000
H7	-1.646	1.625	0.890
H8	-1.646	1.625	-0.890

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5085	1.0858	1.8773	1.8773	2.1573	2.1413	2.1413
C2	1.5085		2.1983	2.7954	2.7954	1.0925	1.0947	1.0947
H3	1.0858	2.1983		2.4025	2.4025	3.0948	2.5406	2.5406
Cl4	1.8773	2.7954	2.4025		3.0675	2.9965	2.9614	3.7726
Cl5	1.8773	2.7954	2.4025	3.0675		2.9965	3.7726	2.9614
H6	2.1573	1.0925	3.0948	2.9965	2.9965		1.7783	1.7783
H7	2.1413	1.0947	2.5406	2.9614	3.7726	1.7783		1.7808
H8	2.1413	1.0947	2.5406	3.7726	2.9614	1.7783	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.066	C1	C2	H7	109.656
C1	C2	H8	109.656	C2	C1	H3	114.875
C2	C1	Cl4	110.832	C2	C1	Cl5	110.832
H3	C1	Cl4	105.202	H3	C1	Cl5	105.202
Cl4	C1	Cl5	109.571	H6	C2	H7	108.789
H6	C2	H8	108.789	H7	C2	H8	108.845

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

using model chemistry: B3LYP/6-31G

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	-0.439
2	C	-0.379
3	H	0.247
4	Cl	0.013
5	Cl	0.013
6	H	0.191
7	H	0.178
8	H	0.178

	x	y	z	Total
	-1.327	2.453	0.000	2.789
CHELPG
AIM
ESP

	x	y	z
x	4.638	-0.922	0.000
y	-0.922	5.134	0.000
z	0.000	0.000	7.980

<r²>	155.552
(<r²>)^1/2	12.472

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

using model chemistry: B3LYP/6-31G

States and conformations

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