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	hartrees
Energy at 0K	-999.074324
Energy at 298.15K	-999.078920
HF Energy	-999.074324
Nuclear repulsion energy	206.040050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3063	10.81
2	A'	3086	3042	0.96
3	A'	3001	2958	8.45
4	A'	1455	1434	7.51
5	A'	1392	1372	9.00
6	A'	1280	1261	18.32
7	A'	1078	1063	5.94
8	A'	964	951	19.26
9	A'	612	604	15.39
10	A'	395	389	6.36
11	A'	263	259	0.78
12	A"	3075	3031	10.60
13	A"	1460	1439	1.47
14	A"	1227	1209	41.70
15	A"	1053	1037	37.54
16	A"	614	605	146.74
17	A"	316	311	1.98
18	A"	269	265	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.211	0.510	0.000
C2	-0.970	1.453	0.000
H3	1.171	1.023	0.000
Cl4	0.211	-0.526	1.496
Cl5	0.211	-0.526	-1.496
H6	-1.910	0.895	0.000
H7	-0.932	2.087	0.892
H8	-0.932	2.087	-0.892

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5110	1.0884	1.8200	1.8200	2.1546	2.1416	2.1416
C2	1.5110		2.1839	2.7475	2.7475	1.0928	1.0949	1.0949
H3	1.0884	2.1839		2.3577	2.3577	3.0830	2.5197	2.5197
Cl4	1.8200	2.7475	2.3577		2.9925	2.9581	2.9149	3.7195
Cl5	1.8200	2.7475	2.3577	2.9925		2.9581	3.7195	2.9149
H6	2.1546	1.0928	3.0830	2.9581	2.9581		1.7814	1.7814
H7	2.1416	1.0949	2.5197	2.9149	3.7195	1.7814		1.7838
H8	2.1416	1.0949	2.5197	3.7195	2.9149	1.7814	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.658	C1	C2	H7	109.500
C1	C2	H8	109.500	C2	C1	H3	113.308
C2	C1	Cl4	110.805	C2	C1	Cl5	110.805
H3	C1	Cl4	105.548	H3	C1	Cl5	105.548
Cl4	C1	Cl5	110.598	H6	C2	H7	109.031
H6	C2	H8	109.031	H7	C2	H8	109.096

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

using model chemistry: B97D3/TZVP

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	-0.089
2	C	-0.312
3	H	0.187
4	Cl	-0.092
5	Cl	-0.092
6	H	0.139
7	H	0.129
8	H	0.129

	x	y	z	Total
	-0.311	2.217	0.000	2.239
CHELPG
AIM
ESP

	x	y	z
x	5.508	-0.565	0.000
y	-0.565	6.823	0.000
z	0.000	0.000	8.643

<r²>	149.920
(<r²>)^1/2	12.244

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

using model chemistry: B97D3/TZVP

States and conformations

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