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	hartrees
Energy at 0K	-999.070080
Energy at 298.15K	-999.074797
Nuclear repulsion energy	208.460714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3051	5.79
2	A'	3164	3032	0.13
3	A'	3074	2946	6.01
4	A'	1456	1395	9.07
5	A'	1395	1337	12.40
6	A'	1292	1238	10.79
7	A'	1114	1068	5.47
8	A'	993	951	12.84
9	A'	657	630	11.74
10	A'	407	390	4.03
11	A'	276	265	1.01
12	A"	3166	3034	6.89
13	A"	1462	1401	1.42
14	A"	1240	1188	35.10
15	A"	1062	1018	43.06
16	A"	704	675	111.03
17	A"	321	307	1.14
18	A"	266	255	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.210	0.505	0.000
C2	-0.969	1.444	0.000
H3	1.170	1.026	0.000
Cl4	0.210	-0.522	1.469
Cl5	0.210	-0.522	-1.469
H6	-1.907	0.880	0.000
H7	-0.929	2.078	0.894
H8	-0.929	2.078	-0.894

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5072	1.0921	1.7925	1.7925	2.1506	2.1378	2.1378
C2	1.5072		2.1794	2.7230	2.7230	1.0948	1.0962	1.0962
H3	1.0921	2.1794		2.3402	2.3402	3.0809	2.5123	2.5123
Cl4	1.7925	2.7230	2.3402		2.9374	2.9342	2.8967	3.6933
Cl5	1.7925	2.7230	2.3402	2.9374		2.9342	3.6933	2.8967
H6	2.1506	1.0948	3.0809	2.9342	2.9342		1.7857	1.7857
H7	2.1378	1.0962	2.5123	2.8967	3.6933	1.7857		1.7870
H8	2.1378	1.0962	2.5123	3.6933	2.8967	1.7857	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.486	C1	C2	H7	109.385
C1	C2	H8	109.385	C2	C1	H3	112.983
C2	C1	Cl4	110.922	C2	C1	Cl5	110.922
H3	C1	Cl4	105.872	H3	C1	Cl5	105.872
Cl4	C1	Cl5	110.035	H6	C2	H7	109.183
H6	C2	H8	109.183	H7	C2	H8	109.197

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

using model chemistry: mPW1PW91/aug-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	-0.566
2	C	0.761
3	H	0.015
4	Cl	-0.017
5	Cl	-0.017
6	H	-0.041
7	H	-0.067
8	H	-0.067

	x	y	z	Total
	-0.319	2.154	0.000	2.177
CHELPG
AIM
ESP

	x	y	z
x	6.920	-0.586	0.000
y	-0.586	7.923	0.000
z	0.000	0.000	9.481

<r²>	146.757
(<r²>)^1/2	12.114

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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