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	hartrees
Energy at 0K	-993.663981
Energy at 298.15K	-993.668517
Nuclear repulsion energy	201.598980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3105	1.55
2	A'	3095	3067	0.75
3	A'	3001	2973	1.36
4	A'	1494	1480	10.73
5	A'	1421	1408	21.62
6	A'	1276	1265	17.98
7	A'	1088	1078	8.33
8	A'	981	972	27.57
9	A'	589	584	17.09
10	A'	376	373	7.25
11	A'	243	241	1.41
12	A"	3075	3047	2.50
13	A"	1500	1487	4.26
14	A"	1187	1176	49.71
15	A"	1070	1060	41.64
16	A"	614	608	137.52
17	A"	310	308	1.53
18	A"	275	272	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.218	0.562	0.000
C2	-1.003	1.450	0.000
H3	1.185	1.077	0.000
Cl4	0.218	-0.534	1.534
Cl5	0.218	-0.534	-1.534
H6	-1.918	0.838	0.000
H7	-0.992	2.088	0.900
H8	-0.992	2.088	-0.900

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5102	1.0949	1.8855	1.8855	2.1546	2.1460	2.1460
C2	1.5102		2.2194	2.7895	2.7895	1.1010	1.1036	1.1036
H3	1.0949	2.2194		2.4254	2.4254	3.1123	2.5635	2.5635
Cl4	1.8855	2.7895	2.4254		3.0688	2.9669	2.9568	3.7772
Cl5	1.8855	2.7895	2.4254	3.0688		2.9669	3.7772	2.9568
H6	2.1546	1.1010	3.1123	2.9669	2.9669		1.7977	1.7977
H7	2.1460	1.1036	2.5635	2.9568	3.7772	1.7977		1.8003
H8	2.1460	1.1036	2.5635	3.7772	2.9568	1.7977	1.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.227	C1	C2	H7	109.389
C1	C2	H8	109.389	C2	C1	H3	115.933
C2	C1	Cl4	109.978	C2	C1	Cl5	109.978
H3	C1	Cl4	105.863	H3	C1	Cl5	105.863
Cl4	C1	Cl5	108.940	H6	C2	H7	109.259
H6	C2	H8	109.259	H7	C2	H8	109.302

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

using model chemistry: PBEPBE/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	-0.582
2	C	-0.576
3	H	0.320
4	Cl	0.042
5	Cl	0.042
6	H	0.259
7	H	0.248
8	H	0.248

	x	y	z	Total
	-0.430	2.725	0.000	2.758
CHELPG
AIM
ESP

	x	y	z
x	3.939	-0.580	0.000
y	-0.580	5.562	0.000
z	0.000	0.000	7.856

<r²>	155.629
(<r²>)^1/2	12.475

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

using model chemistry: PBEPBE/3-21G

States and conformations

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