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	hartrees
Energy at 0K	-999.010644
Energy at 298.15K	-999.015377
Nuclear repulsion energy	208.593549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3037	7.99
2	A'	3184	3020	0.14
3	A'	3097	2937	5.94
4	A'	1513	1435	8.38
5	A'	1444	1369	11.72
6	A'	1334	1265	14.11
7	A'	1125	1067	3.90
8	A'	1011	959	16.16
9	A'	664	630	13.85
10	A'	411	390	5.18
11	A'	281	267	1.39
12	A"	3183	3018	6.76
13	A"	1517	1438	2.34
14	A"	1296	1229	44.21
15	A"	1095	1038	47.19
16	A"	714	677	122.61
17	A"	324	307	0.82
18	A"	275	261	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.540	0.000
C2	-1.454	0.947	0.000
H3	0.669	1.398	0.000
Cl4	0.397	-0.396	1.471
Cl5	0.397	-0.396	-1.471
H6	-2.100	0.067	0.000
H7	-1.667	1.545	0.890
H8	-1.667	1.545	-0.890

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5101	1.0881	1.7888	1.7888	2.1525	2.1399	2.1399
C2	1.5101		2.1707	2.7196	2.7196	1.0914	1.0927	1.0927
H3	1.0881	2.1707		2.3367	2.3367	3.0723	2.5040	2.5040
Cl4	1.7888	2.7196	2.3367		2.9426	2.9348	2.8921	3.6880
Cl5	1.7888	2.7196	2.3367	2.9426		2.9348	3.6880	2.8921
H6	2.1525	1.0914	3.0723	2.9348	2.9348		1.7782	1.7782
H7	2.1399	1.0927	2.5040	2.8921	3.6880	1.7782		1.7798
H8	2.1399	1.0927	2.5040	3.6880	2.8921	1.7782	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.640	C1	C2	H7	109.556
C1	C2	H8	109.556	C2	C1	H3	112.316
C2	C1	Cl4	110.775	C2	C1	Cl5	110.775
H3	C1	Cl4	106.055	H3	C1	Cl5	106.055
Cl4	C1	Cl5	110.678	H6	C2	H7	109.003
H6	C2	H8	109.003	H7	C2	H8	109.055

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

using model chemistry: mPW1PW91/6-31G*

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	-0.371
2	C	-0.507
3	H	0.266
4	Cl	-0.010
5	Cl	-0.010
6	H	0.217
7	H	0.207
8	H	0.207

	x	y	z	Total
	-1.134	1.950	0.000	2.256
CHELPG
AIM
ESP

<r²>	146.535
(<r²>)^1/2	12.105

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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