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	hartrees
Energy at 0K	-998.994298
Energy at 298.15K	-998.998899
HF Energy	-998.994298
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3058	14.36
2	A'	3099	3038	0.38
3	A'	3015	2955	9.12
4	A'	1483	1454	6.50
5	A'	1409	1382	7.52
6	A'	1297	1271	17.43
7	A'	1088	1067	4.53
8	A'	973	954	18.70
9	A'	619	607	15.75
10	A'	398	390	6.62
11	A'	268	263	0.98
12	A"	3094	3033	11.60
13	A"	1488	1458	1.52
14	A"	1253	1229	44.80
15	A"	1065	1044	40.72
16	A"	624	612	148.86
17	A"	319	312	1.87
18	A"	273	267	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.212	0.506	0.000
C2	-0.976	1.452	0.000
H3	1.172	1.029	0.000
Cl4	0.212	-0.525	1.494
Cl5	0.212	-0.525	-1.494
H6	-1.916	0.889	0.000
H7	-0.936	2.087	0.895
H8	-0.936	2.087	-0.895

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5181	1.0931	1.8149	1.8149	2.1624	2.1493	2.1493
C2	1.5181		2.1890	2.7475	2.7475	1.0964	1.0984	1.0984
H3	1.0931	2.1890		2.3592	2.3592	3.0916	2.5234	2.5234
Cl4	1.8149	2.7475	2.3592		2.9876	2.9596	2.9152	3.7213
Cl5	1.8149	2.7475	2.3592	2.9876		2.9596	3.7213	2.9152
H6	2.1624	1.0964	3.0916	2.9596	2.9596		1.7883	1.7883
H7	2.1493	1.0984	2.5234	2.9152	3.7213	1.7883		1.7904
H8	2.1493	1.0984	2.5234	3.7213	2.9152	1.7883	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.513	C1	C2	H7	109.609
C1	C2	H8	109.609	C2	C1	H3	111.773
C2	C1	Cl4	110.873	C2	C1	Cl5	110.873
H3	C1	Cl4	105.862	H3	C1	Cl5	105.862
Cl4	C1	Cl5	111.396	H6	C2	H7	109.014
H6	C2	H8	109.014	H7	C2	H8	109.055

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

using model chemistry: B97D3/6-31G*

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	-0.309
2	C	-0.442
3	H	0.240
4	Cl	-0.027
5	Cl	-0.027
6	H	0.196
7	H	0.185
8	H	0.185

	x	y	z	Total
	-0.297	2.250	0.000	2.269
CHELPG
AIM
ESP

	x	y	z
x	4.736	-0.526	0.000
y	-0.526	6.033	0.000
z	0.000	0.000	7.889

<r²>	149.489
(<r²>)^1/2	12.227

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

using model chemistry: B97D3/6-31G*

States and conformations

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