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	hartrees
Energy at 0K	-994.053906
Energy at 298.15K	-994.058528
Nuclear repulsion energy	203.000796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3094	0.73
2	A'	3170	3047	0.92
3	A'	3074	2955	1.61
4	A'	1536	1477	11.60
5	A'	1467	1410	22.09
6	A'	1320	1269	16.62
7	A'	1119	1075	5.97
8	A'	1010	971	26.16
9	A'	607	584	17.29
10	A'	387	372	6.82
11	A'	254	244	1.55
12	A"	3150	3027	2.05
13	A"	1540	1480	4.94
14	A"	1233	1185	51.52
15	A"	1106	1063	44.05
16	A"	646	621	127.81
17	A"	318	305	1.30
18	A"	274	263	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.597	0.000
C2	-1.454	0.984	0.000
H3	0.704	1.424	0.000
Cl4	0.396	-0.416	1.522
Cl5	0.396	-0.416	-1.522
H6	-2.084	0.090	0.000
H7	-1.674	1.579	0.893
H8	-1.674	1.579	-0.893

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5049	1.0863	1.8704	1.8704	2.1445	2.1367	2.1367
C2	1.5049		2.2027	2.7745	2.7745	1.0930	1.0955	1.0955
H3	1.0863	2.2027		2.4077	2.4077	3.0904	2.5451	2.5451
Cl4	1.8704	2.7745	2.4077		3.0434	2.9530	2.9429	3.7545
Cl5	1.8704	2.7745	2.4077	3.0434		2.9530	3.7545	2.9429
H6	2.1445	1.0930	3.0904	2.9530	2.9530		1.7837	1.7837
H7	2.1367	1.0955	2.5451	2.9429	3.7545	1.7837		1.7861
H8	2.1367	1.0955	2.5451	3.7545	2.9429	1.7837	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.264	C1	C2	H7	109.498
C1	C2	H8	109.498	C2	C1	H3	115.493
C2	C1	Cl4	110.105	C2	C1	Cl5	110.105
H3	C1	Cl4	105.983	H3	C1	Cl5	105.983
Cl4	C1	Cl5	108.896	H6	C2	H7	109.177
H6	C2	H8	109.177	H7	C2	H8	109.208

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

using model chemistry: B3PW91/3-21G

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	-0.602
2	C	-0.599
3	H	0.333
4	Cl	0.044
5	Cl	0.044
6	H	0.267
7	H	0.256
8	H	0.256

	x	y	z	Total
	-1.403	2.441	0.000	2.815
CHELPG
AIM
ESP

<r²>	153.839
(<r²>)^1/2	12.403

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

using model chemistry: B3PW91/3-21G

States and conformations

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