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	hartrees
Energy at 0K	-999.079961
Energy at 298.15K	-999.084703
Nuclear repulsion energy	208.820854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3039	12.53
2	A'	3164	3020	0.58
3	A'	3078	2937	7.79
4	A'	1500	1431	9.12
5	A'	1433	1368	12.82
6	A'	1327	1266	17.58
7	A'	1123	1072	3.71
8	A'	1006	960	15.79
9	A'	661	630	13.09
10	A'	408	390	5.00
11	A'	283	270	0.86
12	A"	3158	3014	9.94
13	A"	1503	1434	2.14
14	A"	1296	1237	40.71
15	A"	1090	1040	51.79
16	A"	704	672	131.98
17	A"	324	309	0.96
18	A"	276	263	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.542	0.000
C2	-1.449	0.948	0.000
H3	0.672	1.394	0.000
Cl4	0.396	-0.397	1.470
Cl5	0.396	-0.397	-1.470
H6	-2.097	0.072	0.000
H7	-1.665	1.545	0.887
H8	-1.665	1.545	-0.887

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5050	1.0854	1.7883	1.7883	2.1486	2.1367	2.1367
C2	1.5050		2.1674	2.7153	2.7153	1.0895	1.0909	1.0909
H3	1.0854	2.1674		2.3334	2.3334	3.0681	2.5041	2.5041
Cl4	1.7883	2.7153	2.3334		2.9400	2.9311	2.8905	3.6841
Cl5	1.7883	2.7153	2.3334	2.9400		2.9311	3.6841	2.8905
H6	2.1486	1.0895	3.0681	2.9311	2.9311		1.7730	1.7730
H7	2.1367	1.0909	2.5041	2.8905	3.6841	1.7730		1.7746
H8	2.1367	1.0909	2.5041	3.6841	2.8905	1.7730	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.796	C1	C2	H7	109.764
C1	C2	H8	109.764	C2	C1	H3	112.582
C2	C1	Cl4	110.775	C2	C1	Cl5	110.775
H3	C1	Cl4	105.973	H3	C1	Cl5	105.973
Cl4	C1	Cl5	110.569	H6	C2	H7	108.812
H6	C2	H8	108.812	H7	C2	H8	108.856

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

using model chemistry: mPW1PW91/6-311G*

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	-0.423
2	C	-0.624
3	H	0.317
4	Cl	-0.022
5	Cl	-0.022
6	H	0.265
7	H	0.254
8	H	0.254

	x	y	z	Total
	-1.180	1.965	0.000	2.293
CHELPG
AIM
ESP

<r²>	146.727
(<r²>)^1/2	12.113

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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