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	hartrees
Energy at 0K	-998.596093
Energy at 298.15K	-998.600672
HF Energy	-998.596093
Nuclear repulsion energy	207.731965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3042	6.73
2	A'	3056	3019	0.22
3	A'	2984	2948	6.11
4	A'	1427	1410	9.12
5	A'	1358	1342	11.04
6	A'	1258	1243	11.55
7	A'	1070	1058	6.47
8	A'	960	948	15.43
9	A'	629	622	11.61
10	A'	393	388	4.36
11	A'	263	260	0.85
12	A"	3061	3024	7.30
13	A"	1433	1415	1.53
14	A"	1201	1186	29.58
15	A"	1032	1019	37.30
16	A"	649	641	116.68
17	A"	309	305	1.30
18	A"	258	255	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.210	0.497	0.000
C2	-0.968	1.449	0.000
H3	1.170	1.022	0.000
Cl4	0.210	-0.522	1.476
Cl5	0.210	-0.522	-1.476
H6	-1.912	0.890	0.000
H7	-0.929	2.085	0.894
H8	-0.929	2.085	-0.894

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5153	1.0941	1.7933	1.7933	2.1581	2.1494	2.1494
C2	1.5153		2.1800	2.7300	2.7300	1.0964	1.0978	1.0978
H3	1.0941	2.1800		2.3419	2.3419	3.0841	2.5165	2.5165
Cl4	1.7933	2.7300	2.3419		2.9516	2.9455	2.9037	3.7029
Cl5	1.7933	2.7300	2.3419	2.9516		2.9455	3.7029	2.9037
H6	2.1581	1.0964	3.0841	2.9455	2.9455		1.7863	1.7863
H7	2.1494	1.0978	2.5165	2.9037	3.7029	1.7863		1.7889
H8	2.1494	1.0978	2.5165	3.7029	2.9037	1.7863	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.412	C1	C2	H7	109.644
C1	C2	H8	109.644	C2	C1	H3	112.315
C2	C1	Cl4	110.925	C2	C1	Cl5	110.925
H3	C1	Cl4	105.848	H3	C1	Cl5	105.848
Cl4	C1	Cl5	110.765	H6	C2	H7	108.996
H6	C2	H8	108.996	H7	C2	H8	109.125

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.034
2	C	-0.226
3	H	0.135
4	Cl	-0.118
5	Cl	-0.118
6	H	0.102
7	H	0.095
8	H	0.095

	x	y	z	Total
	-0.294	1.995	0.000	2.017
CHELPG
AIM
ESP

	x	y	z
x	6.244	-0.628	0.000
y	-0.628	7.430	0.000
z	0.000	0.000	9.060

<r²>	147.664
(<r²>)^1/2	12.152

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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