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	hartrees
Energy at 0K	-999.096756
Energy at 298.15K	-999.101443
Nuclear repulsion energy	208.522242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3059	5.37
2	A'	3155	3033	1.19
3	A'	3072	2953	5.76
4	A'	1444	1388	7.90
5	A'	1384	1330	9.64
6	A'	1289	1239	14.96
7	A'	1111	1068	7.15
8	A'	988	950	14.49
9	A'	653	627	14.15
10	A'	401	385	5.06
11	A'	274	263	1.26
12	A"	3168	3045	5.69
13	A"	1451	1395	1.45
14	A"	1230	1182	35.89
15	A"	1056	1015	44.27
16	A"	698	671	117.24
17	A"	314	302	0.90
18	A"	269	259	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.210	0.503	0.000
C2	-0.968	1.440	0.000
H3	1.171	1.025	0.000
Cl4	0.210	-0.521	1.470
Cl5	0.210	-0.521	-1.470
H6	-1.907	0.873	0.000
H7	-0.933	2.075	0.894
H8	-0.933	2.075	-0.894

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5054	1.0940	1.7913	1.7913	2.1494	2.1402	2.1402
C2	1.5054		2.1794	2.7189	2.7189	1.0968	1.0979	1.0979
H3	1.0940	2.1794		2.3398	2.3398	3.0823	2.5165	2.5165
Cl4	1.7913	2.7189	2.3398		2.9400	2.9302	2.8946	3.6930
Cl5	1.7913	2.7189	2.3398	2.9400		2.9302	3.6930	2.8946
H6	2.1494	1.0968	3.0823	2.9302	2.9302		1.7873	1.7873
H7	2.1402	1.0979	2.5165	2.8946	3.6930	1.7873		1.7890
H8	2.1402	1.0979	2.5165	3.6930	2.8946	1.7873	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.401	C1	C2	H7	109.601
C1	C2	H8	109.601	C2	C1	H3	112.997
C2	C1	Cl4	110.829	C2	C1	Cl5	110.829
H3	C1	Cl4	105.833	H3	C1	Cl5	105.833
Cl4	C1	Cl5	110.301	H6	C2	H7	109.051
H6	C2	H8	109.051	H7	C2	H8	109.113

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

using model chemistry: B1B95/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	-0.203
2	C	0.027
3	H	0.120
4	Cl	-0.064
5	Cl	-0.064
6	H	0.066
7	H	0.059
8	H	0.059

	x	y	z	Total
	-0.291	2.098	0.000	2.118
CHELPG
AIM
ESP

	x	y	z
x	4.802	-0.555	0.000
y	-0.555	6.059	0.000
z	0.000	0.000	7.681

<r²>	146.347
(<r²>)^1/2	12.097

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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