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	hartrees
Energy at 0K	-999.157572
Energy at 298.15K	-999.162261
HF Energy	-999.157572
Nuclear repulsion energy	209.790266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3045	5.28
2	A'	3158	3027	0.57
3	A'	3074	2947	5.95
4	A'	1478	1416	9.07
5	A'	1408	1349	10.62
6	A'	1308	1253	10.45
7	A'	1111	1065	4.58
8	A'	996	954	13.20
9	A'	659	631	11.40
10	A'	400	384	3.92
11	A'	271	260	1.08
12	A"	3155	3024	6.84
13	A"	1483	1421	1.49
14	A"	1251	1199	34.23
15	A"	1071	1026	40.93
16	A"	706	677	109.07
17	A"	311	298	0.89
18	A"	259	248	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.211	0.500	0.000
C2	-0.969	1.430	0.000
H3	1.156	1.025	0.000
Cl4	0.211	-0.517	1.459
Cl5	0.211	-0.517	-1.459
H6	-1.895	0.863	0.000
H7	-0.936	2.058	0.887
H8	-0.936	2.058	-0.887

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5026	1.0819	1.7787	1.7787	2.1372	2.1280	2.1280
C2	1.5026		2.1639	2.7044	2.7044	1.0857	1.0870	1.0870
H3	1.0819	2.1639		2.3244	2.3244	3.0561	2.4961	2.4961
Cl4	1.7787	2.7044	2.3244		2.9187	2.9106	2.8764	3.6674
Cl5	1.7787	2.7044	2.3244	2.9187		2.9106	3.6674	2.8764
H6	2.1372	1.0857	3.0561	2.9106	2.9106		1.7703	1.7703
H7	2.1280	1.0870	2.4961	2.8764	3.6674	1.7703		1.7734
H8	2.1280	1.0870	2.4961	3.6674	2.8764	1.7703	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.287	C1	C2	H7	109.479
C1	C2	H8	109.479	C2	C1	H3	112.696
C2	C1	Cl4	110.731	C2	C1	Cl5	110.731
H3	C1	Cl4	106.117	H3	C1	Cl5	106.117
Cl4	C1	Cl5	110.261	H6	C2	H7	109.131
H6	C2	H8	109.131	H7	C2	H8	109.316

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

using model chemistry: B1B95/aug-cc-pVTZ

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	0.150
2	C	-1.014
3	H	0.274
4	Cl	-0.249
5	Cl	-0.249
6	H	0.385
7	H	0.351
8	H	0.351

	x	y	z	Total
	-0.297	2.083	0.000	2.104
CHELPG
AIM
ESP

	x	y	z
x	7.032	-0.585	0.000
y	-0.585	7.990	0.000
z	0.000	0.000	9.514

<r²>	145.159
(<r²>)^1/2	12.048

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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