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	hartrees
Energy at 0K	-994.187312
Energy at 298.15K	-994.191890
Nuclear repulsion energy	201.828679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3106	1.02
2	A'	3159	3048	1.51
3	A'	3071	2963	1.99
4	A'	1543	1489	9.93
5	A'	1472	1420	16.24
6	A'	1321	1275	18.20
7	A'	1112	1073	4.89
8	A'	999	964	24.76
9	A'	595	574	17.78
10	A'	382	368	7.12
11	A'	248	239	1.41
12	A"	3137	3027	2.83
13	A"	1548	1494	3.99
14	A"	1227	1184	58.62
15	A"	1107	1068	36.33
16	A"	627	605	130.81
17	A"	314	303	1.47
18	A"	269	260	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.602	0.000
C2	-1.456	0.997	0.000
H3	0.709	1.421	0.000
Cl4	0.396	-0.421	1.533
Cl5	0.396	-0.421	-1.533
H6	-2.090	0.108	0.000
H7	-1.672	1.593	0.892
H8	-1.672	1.593	-0.892

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5091	1.0841	1.8847	1.8847	2.1477	2.1390	2.1390
C2	1.5091		2.2071	2.7912	2.7912	1.0919	1.0946	1.0946
H3	1.0841	2.2071		2.4170	2.4170	3.0925	2.5493	2.5493
Cl4	1.8847	2.7912	2.4170		3.0656	2.9680	2.9568	3.7702
Cl5	1.8847	2.7912	2.4170	3.0656		2.9680	3.7702	2.9568
H6	2.1477	1.0919	3.0925	2.9680	2.9680		1.7823	1.7823
H7	2.1390	1.0946	2.5493	2.9568	3.7702	1.7823		1.7849
H8	2.1390	1.0946	2.5493	3.7702	2.9568	1.7823	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.291	C1	C2	H7	109.447
C1	C2	H8	109.447	C2	C1	H3	115.698
C2	C1	Cl4	110.172	C2	C1	Cl5	110.172
H3	C1	Cl4	105.827	H3	C1	Cl5	105.827
Cl4	C1	Cl5	108.841	H6	C2	H7	109.200
H6	C2	H8	109.200	H7	C2	H8	109.236

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

using model chemistry: B3LYP/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	-0.536	0.060
2	C	-0.538	-0.368
3	H	0.308	0.177
4	Cl	0.026	-0.159
5	Cl	0.026	-0.159
6	H	0.245	0.164
7	H	0.234	0.143
8	H	0.234	0.143

	x	y	z	Total
	-1.388	2.452	0.000	2.818
CHELPG
AIM
ESP	-1.370	2.538	0.000	2.884

	x	y	z
x	4.368	-0.937	0.000
y	-0.937	4.879	0.000
z	0.000	0.000	7.725

<r²>	155.524
(<r²>)^1/2	12.471

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

using model chemistry: B3LYP/3-21G

States and conformations

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