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	hartrees
Energy at 0K	-998.589121
Energy at 298.15K	-998.593865
HF Energy	-998.589121
Nuclear repulsion energy	208.746328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3038	7.10
2	A'	3177	3020	0.34
3	A'	3093	2939	5.35
4	A'	1508	1433	8.56
5	A'	1439	1367	12.70
6	A'	1330	1264	13.94
7	A'	1126	1070	4.12
8	A'	1011	961	15.82
9	A'	667	634	13.62
10	A'	412	391	5.11
11	A'	282	268	1.40
12	A"	3180	3022	6.17
13	A"	1512	1436	2.37
14	A"	1294	1230	43.37
15	A"	1092	1038	47.97
16	A"	718	683	120.41
17	A"	325	309	0.79
18	A"	279	265	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.211	0.497	0.000
C2	-0.970	1.438	0.000
H3	1.162	1.028	0.000
Cl4	0.211	-0.519	1.470
Cl5	0.211	-0.519	-1.470
H6	-1.908	0.877	0.000
H7	-0.934	2.071	0.891
H8	-0.934	2.071	-0.891

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5096	1.0897	1.7867	1.7867	2.1526	2.1408	2.1408
C2	1.5096		2.1711	2.7171	2.7171	1.0929	1.0940	1.0940
H3	1.0897	2.1711		2.3364	2.3364	3.0740	2.5051	2.5051
Cl4	1.7867	2.7171	2.3364		2.9396	2.9324	2.8906	3.6870
Cl5	1.7867	2.7171	2.3364	2.9396		2.9324	3.6870	2.8906
H6	2.1526	1.0929	3.0740	2.9324	2.9324		1.7804	1.7804
H7	2.1408	1.0940	2.5051	2.8906	3.6870	1.7804		1.7820
H8	2.1408	1.0940	2.5051	3.6870	2.8906	1.7804	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.590	C1	C2	H7	109.582
C1	C2	H8	109.582	C2	C1	H3	112.274
C2	C1	Cl4	110.754	C2	C1	Cl5	110.754
H3	C1	Cl4	106.090	H3	C1	Cl5	106.090
Cl4	C1	Cl5	110.700	H6	C2	H7	109.000
H6	C2	H8	109.000	H7	C2	H8	109.059

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

using model chemistry: PBE1PBE/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	-0.378
2	C	-0.510
3	H	0.267
4	Cl	-0.007
5	Cl	-0.007
6	H	0.218
7	H	0.208
8	H	0.208

	x	y	z	Total
	-0.282	2.226	0.000	2.244
CHELPG
AIM
ESP

	x	y	z
x	4.637	-0.460	0.000
y	-0.460	5.842	0.000
z	0.000	0.000	7.517

<r²>	146.378
(<r²>)^1/2	12.099

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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