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	hartrees
Energy at 0K	-998.499538
Energy at 298.15K	-998.504141
HF Energy	-998.499538
Nuclear repulsion energy	206.531669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3054	7.52
2	A'	3082	3031	1.09
3	A'	3005	2956	5.43
4	A'	1461	1437	7.95
5	A'	1388	1365	11.44
6	A'	1280	1258	15.81
7	A'	1085	1067	5.66
8	A'	972	956	17.81
9	A'	631	621	13.98
10	A'	396	390	5.81
11	A'	268	263	1.20
12	A"	3086	3035	7.07
13	A"	1466	1442	2.10
14	A"	1238	1217	41.36
15	A"	1050	1033	45.54
16	A"	652	641	135.58
17	A"	314	309	1.20
18	A"	269	265	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.211	0.504	0.000
C2	-0.974	1.451	0.000
H3	1.176	1.030	0.000
Cl4	0.211	-0.524	1.489
Cl5	0.211	-0.524	-1.489
H6	-1.920	0.888	0.000
H7	-0.936	2.089	0.898
H8	-0.936	2.089	-0.898

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5166	1.0981	1.8096	1.8096	2.1656	2.1531	2.1531
C2	1.5166		2.1900	2.7425	2.7425	1.1007	1.1024	1.1024
H3	1.0981	2.1900		2.3583	2.3583	3.0987	2.5274	2.5274
Cl4	1.8096	2.7425	2.3583		2.9778	2.9588	2.9152	3.7207
Cl5	1.8096	2.7425	2.3583	2.9778		2.9588	3.7207	2.9152
H6	2.1656	1.1007	3.0987	2.9588	2.9588		1.7934	1.7934
H7	2.1531	1.1024	2.5274	2.9152	3.7207	1.7934		1.7951
H8	2.1531	1.1024	2.5274	3.7207	2.9152	1.7934	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.666	C1	C2	H7	109.578
C1	C2	H8	109.578	C2	C1	H3	112.791
C2	C1	Cl4	110.773	C2	C1	Cl5	110.773
H3	C1	Cl4	105.785	H3	C1	Cl5	105.785
Cl4	C1	Cl5	110.732	H6	C2	H7	108.985
H6	C2	H8	108.985	H7	C2	H8	109.021

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.353
2	C	-0.468
3	H	0.250
4	Cl	-0.011
5	Cl	-0.011
6	H	0.205
7	H	0.194
8	H	0.194

	x	y	z	Total
	-0.292	2.212	0.000	2.232
CHELPG
AIM
ESP

	x	y	z
x	4.775	-0.533	0.000
y	-0.533	6.063	-0.001
z	0.000	-0.001	7.879

<r²>	149.074
(<r²>)^1/2	12.210

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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