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	hartrees
Energy at 0K	-998.970724
Energy at 298.15K	-998.975250
Nuclear repulsion energy	204.215801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3074	10.52
2	A'	3051	3056	0.01
3	A'	2968	2973	7.33
4	A'	1410	1412	6.14
5	A'	1351	1353	5.11
6	A'	1248	1250	17.82
7	A'	1057	1059	7.38
8	A'	949	950	17.62
9	A'	605	606	15.06
10	A'	386	386	6.11
11	A'	257	257	0.87
12	A"	3043	3048	9.56
13	A"	1416	1419	0.88
14	A"	1180	1182	37.28
15	A"	1027	1029	34.94
16	A"	611	612	134.94
17	A"	307	308	1.77
18	A"	260	260	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.558	0.000
C2	-1.461	0.989	0.000
H3	0.708	1.403	0.000
Cl4	0.398	-0.411	1.507
Cl5	0.398	-0.411	-1.507
H6	-2.131	0.108	0.000
H7	-1.667	1.599	0.902
H8	-1.667	1.599	-0.902

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5237	1.1026	1.8358	1.8358	2.1775	2.1628	2.1628
C2	1.5237		2.2086	2.7732	2.7732	1.1064	1.1083	1.1083
H3	1.1026	2.2086		2.3791	2.3791	3.1200	2.5485	2.5485
Cl4	1.8358	2.7732	2.3791		3.0150	2.9893	2.9447	3.7567
Cl5	1.8358	2.7732	2.3791	3.0150		2.9893	3.7567	2.9447
H6	2.1775	1.1064	3.1200	2.9893	2.9893		1.8031	1.8031
H7	2.1628	1.1083	2.5485	2.9447	3.7567	1.8031		1.8049
H8	2.1628	1.1083	2.5485	3.7567	2.9447	1.8031	1.8049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.776	C1	C2	H7	109.500
C1	C2	H8	109.500	C2	C1	H3	113.514
C2	C1	Cl4	110.937	C2	C1	Cl5	110.937
H3	C1	Cl4	105.391	H3	C1	Cl5	105.391
Cl4	C1	Cl5	110.406	H6	C2	H7	109.005
H6	C2	H8	109.005	H7	C2	H8	109.027

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

using model chemistry: BLYP/cc-pVDZ

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	-0.136
2	C	0.089
3	H	0.091
4	Cl	-0.076
5	Cl	-0.076
6	H	0.041
7	H	0.034
8	H	0.034

	x	y	z	Total
	-1.047	1.811	0.000	2.092
CHELPG
AIM
ESP

	x	y	z
x	5.607	-0.934	0.000
y	-0.934	5.707	0.000
z	0.000	0.000	8.166

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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