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	hartrees
Energy at 0K	-997.117543
Energy at 298.15K	-997.122452
HF Energy	-997.117543
Nuclear repulsion energy	209.727187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3005	7.29
2	A'	3266	2960	8.14
3	A'	3184	2886	12.16
4	A'	1602	1452	7.30
5	A'	1544	1400	4.47
6	A'	1431	1297	11.90
7	A'	1184	1073	1.85
8	A'	1063	963	13.26
9	A'	697	632	16.08
10	A'	434	393	4.54
11	A'	297	269	1.12
12	A"	3254	2950	15.39
13	A"	1605	1455	1.10
14	A"	1379	1250	48.11
15	A"	1171	1062	38.16
16	A"	773	700	123.26
17	A"	340	308	0.84
18	A"	285	258	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.210	0.497	0.000
C2	-0.967	1.446	0.000
H3	1.149	1.015	0.000
Cl4	0.210	-0.521	1.457
Cl5	0.210	-0.521	-1.457
H6	-1.896	0.897	0.000
H7	-0.927	2.071	0.881
H8	-0.927	2.071	-0.881

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5113	1.0721	1.7775	1.7775	2.1439	2.1320	2.1320
C2	1.5113		2.1585	2.7156	2.7156	1.0797	1.0811	1.0811
H3	1.0721	2.1585		2.3160	2.3160	3.0472	2.4895	2.4895
Cl4	1.7775	2.7156	2.3160		2.9141	2.9273	2.8883	3.6710
Cl5	1.7775	2.7156	2.3160	2.9141		2.9273	3.6710	2.8883
H6	2.1439	1.0797	3.0472	2.9273	2.9273		1.7594	1.7594
H7	2.1320	1.0811	2.4895	2.8883	3.6710	1.7594		1.7618
H8	2.1320	1.0811	2.4895	3.6710	2.8883	1.7594	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.568	C1	C2	H7	109.532
C1	C2	H8	109.532	C2	C1	H3	112.226
C2	C1	Cl4	111.064	C2	C1	Cl5	111.064
H3	C1	Cl4	106.071	H3	C1	Cl5	106.071
Cl4	C1	Cl5	110.117	H6	C2	H7	109.023
H6	C2	H8	109.023	H7	C2	H8	109.138

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

using model chemistry: HF/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	0.152
2	C	-0.169
3	H	0.079
4	Cl	-0.140
5	Cl	-0.140
6	H	0.078
7	H	0.070
8	H	0.070

	x	y	z	Total
	-0.278	2.234	0.000	2.251
CHELPG
AIM
ESP

	x	y	z
x	5.688	-0.470	0.000
y	-0.470	6.777	0.000
z	0.000	0.000	8.262

<r²>	145.549
(<r²>)^1/2	12.064

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

using model chemistry: HF/Def2TZVPP

States and conformations

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