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	hartrees
Energy at 0K	-999.027010
Energy at 298.15K	-999.031725
Nuclear repulsion energy	209.178522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3042	5.22
2	A'	3163	3020	0.22
3	A'	3077	2938	5.51
4	A'	1480	1413	7.39
5	A'	1410	1347	8.92
6	A'	1309	1249	12.24
7	A'	1112	1062	4.83
8	A'	998	953	14.32
9	A'	663	633	12.14
10	A'	406	388	4.21
11	A'	276	263	1.15
12	A"	3167	3024	5.93
13	A"	1485	1418	1.36
14	A"	1256	1199	39.25
15	A"	1074	1025	42.79
16	A"	716	684	110.27
17	A"	318	304	0.92
18	A"	269	257	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.210	0.498	0.000
C2	-0.969	1.440	0.000
H3	1.163	1.022	0.000
Cl4	0.210	-0.520	1.464
Cl5	0.210	-0.520	-1.464
H6	-1.904	0.879	0.000
H7	-0.931	2.071	0.890
H8	-0.931	2.071	-0.890

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5091	1.0874	1.7831	1.7831	2.1483	2.1381	2.1381
C2	1.5091		2.1728	2.7155	2.7155	1.0905	1.0920	1.0920
H3	1.0874	2.1728		2.3297	2.3297	3.0706	2.5065	2.5065
Cl4	1.7831	2.7155	2.3297		2.9279	2.9274	2.8892	3.6823
Cl5	1.7831	2.7155	2.3297	2.9279		2.9274	3.6823	2.8892
H6	2.1483	1.0905	3.0706	2.9274	2.9274		1.7776	1.7776
H7	2.1381	1.0920	2.5065	2.8892	3.6823	1.7776		1.7802
H8	2.1381	1.0920	2.5065	3.6823	2.8892	1.7776	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.422	C1	C2	H7	109.523
C1	C2	H8	109.523	C2	C1	H3	112.598
C2	C1	Cl4	110.872	C2	C1	Cl5	110.872
H3	C1	Cl4	105.956	H3	C1	Cl5	105.956
Cl4	C1	Cl5	110.379	H6	C2	H7	109.078
H6	C2	H8	109.078	H7	C2	H8	109.194

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.065
2	C	-0.442
3	H	0.206
4	Cl	-0.114
5	Cl	-0.114
6	H	0.183
7	H	0.173
8	H	0.173

	x	y	z	Total
	-0.297	2.127	0.000	2.148
CHELPG
AIM
ESP

	x	y	z
x	5.454	-0.504	0.000
y	-0.504	6.536	0.000
z	0.000	0.000	8.120

<r²>	145.595
(<r²>)^1/2	12.066

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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