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	hartrees
Energy at 0K	-993.803117
Energy at 298.15K	-993.807775
HF Energy	-993.803117
Nuclear repulsion energy	203.623504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3114	0.53
2	A'	3182	3065	0.68
3	A'	3086	2972	1.37
4	A'	1539	1483	12.04
5	A'	1473	1419	23.75
6	A'	1325	1277	16.50
7	A'	1128	1087	6.17
8	A'	1018	981	25.11
9	A'	613	591	17.36
10	A'	391	377	6.74
11	A'	256	247	1.60
12	A"	3164	3047	1.61
13	A"	1544	1488	5.10
14	A"	1239	1193	50.90
15	A"	1112	1071	44.93
16	A"	656	632	125.84
17	A"	322	310	1.20
18	A"	281	271	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.217	0.554	0.000
C2	-0.996	1.439	0.000
H3	1.171	1.072	0.000
Cl4	0.217	-0.530	1.516
Cl5	0.217	-0.530	-1.516
H6	-1.905	0.832	0.000
H7	-0.988	2.073	0.893
H8	-0.988	2.073	-0.893

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5019	1.0859	1.8637	1.8637	2.1406	2.1342	2.1342
C2	1.5019		2.1986	2.7653	2.7653	1.0926	1.0949	1.0949
H3	1.0859	2.1986		2.4033	2.4033	3.0860	2.5415	2.5415
Cl4	1.8637	2.7653	2.4033		3.0324	2.9426	2.9349	3.7453
Cl5	1.8637	2.7653	2.4033	3.0324		2.9426	3.7453	2.9349
H6	2.1406	1.0926	3.0860	2.9426	2.9426		1.7826	1.7826
H7	2.1342	1.0949	2.5415	2.9349	3.7453	1.7826		1.7852
H8	2.1342	1.0949	2.5415	3.7453	2.9349	1.7826	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.188	C1	C2	H7	109.549
C1	C2	H8	109.549	C2	C1	H3	115.402
C2	C1	Cl4	110.035	C2	C1	Cl5	110.035
H3	C1	Cl4	106.111	H3	C1	Cl5	106.111
Cl4	C1	Cl5	108.886	H6	C2	H7	109.158
H6	C2	H8	109.158	H7	C2	H8	109.220

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

using model chemistry: HSEh1PBE/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	-0.616
2	C	-0.605
3	H	0.336
4	Cl	0.049
5	Cl	0.049
6	H	0.269
7	H	0.258
8	H	0.258

	x	y	z	Total
	-0.413	2.766	0.000	2.797
CHELPG
AIM
ESP

	x	y	z
x	3.801	-0.503	0.000
y	-0.503	5.373	0.000
z	0.000	0.000	7.545

<r²>	153.045
(<r²>)^1/2	12.371

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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