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	hartrees
Energy at 0K	-992.499295
Energy at 298.15K	-992.503922
HF Energy	-992.219084
Nuclear repulsion energy	201.011678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3100	1.27
2	A'	3195	3050	1.86
3	A'	3103	2961	2.41
4	A'	1581	1509	8.41
5	A'	1507	1438	12.10
6	A'	1358	1296	15.70
7	A'	1128	1076	2.78
8	A'	1014	968	17.24
9	A'	593	566	13.02
10	A'	383	366	5.57
11	A'	250	238	1.30
12	A"	3179	3034	2.44
13	A"	1585	1513	4.04
14	A"	1260	1202	58.18
15	A"	1133	1081	25.91
16	A"	658	628	91.71
17	A"	316	302	0.75
18	A"	277	264	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.601	0.000
C2	-1.462	1.007	0.000
H3	0.706	1.424	0.000
Cl4	0.397	-0.423	1.540
Cl5	0.397	-0.423	-1.540
H6	-2.099	0.120	0.000
H7	-1.674	1.603	0.893
H8	-1.674	1.603	-0.893

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5174	1.0842	1.8916	1.8916	2.1535	2.1454	2.1454
C2	1.5174		2.2075	2.8063	2.8063	1.0921	1.0942	1.0942
H3	1.0842	2.2075		2.4246	2.4246	3.0932	2.5478	2.5478
Cl4	1.8916	2.8063	2.4246		3.0794	2.9832	2.9687	3.7834
Cl5	1.8916	2.8063	2.4246	3.0794		2.9832	3.7834	2.9687
H6	2.1535	1.0921	3.0932	2.9832	2.9832		1.7824	1.7824
H7	2.1454	1.0942	2.5478	2.9687	3.7834	1.7824		1.7862
H8	2.1454	1.0942	2.5478	3.7834	2.9687	1.7824	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.159	C1	C2	H7	109.396
C1	C2	H8	109.396	C2	C1	H3	115.083
C2	C1	Cl4	110.330	C2	C1	Cl5	110.330
H3	C1	Cl4	105.923	H3	C1	Cl5	105.923
Cl4	C1	Cl5	108.975	H6	C2	H7	109.227
H6	C2	H8	109.227	H7	C2	H8	109.422

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.484	0.057
2	C	-0.529	-0.317
3	H	0.294	0.170
4	Cl	0.017	-0.154
5	Cl	0.017	-0.154
6	H	0.235	0.146
7	H	0.225	0.126
8	H	0.225	0.126

	x	y	z	Total
	-1.304	2.359	0.000	2.695
CHELPG
AIM
ESP	-1.286	2.449	0.000	2.766

	x	y	z
x	4.177	-0.867	0.000
y	-0.867	4.811	0.000
z	0.000	0.000	7.587

<r²>	157.268
(<r²>)^1/2	12.541

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

using model chemistry: MP2/3-21G

States and conformations

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