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	hartrees
Energy at 0K	-999.102192
Energy at 298.15K	-999.106772
HF Energy	-999.102192
Nuclear repulsion energy	206.943947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3051	8.01
2	A'	3079	3032	0.86
3	A'	2998	2952	8.28
4	A'	1451	1429	7.94
5	A'	1382	1361	8.21
6	A'	1277	1258	12.66
7	A'	1074	1058	4.72
8	A'	963	948	16.87
9	A'	614	605	12.90
10	A'	394	388	5.01
11	A'	263	259	0.65
12	A"	3072	3025	9.81
13	A"	1457	1435	1.20
14	A"	1217	1198	34.26
15	A"	1048	1032	35.80
16	A"	615	605	134.57
17	A"	312	308	2.24
18	A"	258	254	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.210	0.508	0.000
C2	-0.969	1.452	0.000
H3	1.170	1.019	0.000
Cl4	0.210	-0.525	1.486
Cl5	0.210	-0.525	-1.486
H6	-1.908	0.894	0.000
H7	-0.929	2.085	0.892
H8	-0.929	2.085	-0.892

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5111	1.0876	1.8094	1.8094	2.1529	2.1398	2.1398
C2	1.5111		2.1830	2.7401	2.7401	1.0918	1.0937	1.0937
H3	1.0876	2.1830		2.3479	2.3479	3.0805	2.5174	2.5174
Cl4	1.8094	2.7401	2.3479		2.9714	2.9507	2.9086	3.7093
Cl5	1.8094	2.7401	2.3479	2.9714		2.9507	3.7093	2.9086
H6	2.1529	1.0918	3.0805	2.9507	2.9507		1.7803	1.7803
H7	2.1398	1.0937	2.5174	2.9086	3.7093	1.7803		1.7833
H8	2.1398	1.0937	2.5174	3.7093	2.9086	1.7803	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.571	C1	C2	H7	109.422
C1	C2	H8	109.422	C2	C1	H3	113.283
C2	C1	Cl4	110.900	C2	C1	Cl5	110.900
H3	C1	Cl4	105.560	H3	C1	Cl5	105.560
Cl4	C1	Cl5	110.393	H6	C2	H7	109.094
H6	C2	H8	109.094	H7	C2	H8	109.218

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

using model chemistry: B97D3/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	0.340
2	C	-0.463
3	H	0.154
4	Cl	-0.316
5	Cl	-0.316
6	H	0.215
7	H	0.193
8	H	0.193

	x	y	z	Total
	-0.319	2.123	0.000	2.147
CHELPG
AIM
ESP

	x	y	z
x	7.355	-0.647	0.000
y	-0.647	8.391	0.000
z	0.000	0.000	10.073

<r²>	148.804
(<r²>)^1/2	12.199

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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