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	hartrees
Energy at 0K	-998.545110
Energy at 298.15K	-998.549702
Nuclear repulsion energy	206.366458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3076	5.00
2	A'	3062	3044	1.79
3	A'	2987	2970	5.45
4	A'	1399	1391	7.64
5	A'	1338	1330	9.99
6	A'	1243	1236	15.93
7	A'	1074	1068	9.17
8	A'	956	951	15.94
9	A'	627	623	13.97
10	A'	393	390	5.54
11	A'	265	263	1.04
12	A"	3077	3060	5.81
13	A"	1406	1398	1.34
14	A"	1181	1174	33.26
15	A"	1022	1016	42.10
16	A"	650	646	126.50
17	A"	311	309	1.36
18	A"	267	266	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.211	0.508	0.000
C2	-0.973	1.453	0.000
H3	1.186	1.028	0.000
Cl4	0.211	-0.526	1.488
Cl5	0.211	-0.526	-1.488
H6	-1.923	0.887	0.000
H7	-0.935	2.095	0.902
H8	-0.935	2.095	-0.902

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5146	1.1044	1.8119	1.8119	2.1675	2.1555	2.1555
C2	1.5146		2.1997	2.7442	2.7442	1.1065	1.1080	1.1080
H3	1.1044	2.1997		2.3616	2.3616	3.1119	2.5398	2.5398
Cl4	1.8119	2.7442	2.3616		2.9759	2.9603	2.9198	3.7277
Cl5	1.8119	2.7442	2.3616	2.9759		2.9603	3.7277	2.9198
H6	2.1675	1.1065	3.1119	2.9603	2.9603		1.8030	1.8030
H7	2.1555	1.1080	2.5398	2.9198	3.7277	1.8030		1.8047
H8	2.1555	1.1080	2.5398	3.7277	2.9198	1.8030	1.8047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.605	C1	C2	H7	109.575
C1	C2	H8	109.575	C2	C1	H3	113.328
C2	C1	Cl4	110.856	C2	C1	Cl5	110.856
H3	C1	Cl4	105.574	H3	C1	Cl5	105.574
Cl4	C1	Cl5	110.415	H6	C2	H7	109.005
H6	C2	H8	109.005	H7	C2	H8	109.050

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.207
2	C	0.020
3	H	0.119
4	Cl	-0.059
5	Cl	-0.059
6	H	0.066
7	H	0.060
8	H	0.060

	x	y	z	Total
	-0.292	2.055	0.000	2.076
CHELPG
AIM
ESP

	x	y	z
x	4.960	-0.620	0.000
y	-0.620	6.281	0.000
z	0.000	0.000	8.002

<r²>	149.073
(<r²>)^1/2	12.210

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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