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	hartrees
Energy at 0K	-999.019206
Energy at 298.15K	-999.023938
Nuclear repulsion energy	208.578750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3040	5.93
2	A'	3174	3021	0.08
3	A'	3086	2937	6.40
4	A'	1490	1418	9.30
5	A'	1425	1356	13.89
6	A'	1316	1253	13.17
7	A'	1117	1064	4.32
8	A'	1003	955	16.18
9	A'	661	629	13.07
10	A'	410	390	5.00
11	A'	280	267	1.32
12	A"	3176	3023	6.19
13	A"	1493	1421	3.15
14	A"	1279	1218	41.88
15	A"	1083	1031	48.41
16	A"	710	675	124.38
17	A"	323	308	0.85
18	A"	272	259	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.540	0.000
C2	-1.452	0.951	0.000
H3	0.673	1.395	0.000
Cl4	0.396	-0.398	1.471
Cl5	0.396	-0.398	-1.471
H6	-2.102	0.075	0.000
H7	-1.663	1.549	0.889
H8	-1.663	1.549	-0.889

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5095	1.0880	1.7891	1.7891	2.1526	2.1387	2.1387
C2	1.5095		2.1708	2.7205	2.7205	1.0909	1.0920	1.0920
H3	1.0880	2.1708		2.3358	2.3358	3.0725	2.5037	2.5037
Cl4	1.7891	2.7205	2.3358		2.9425	2.9371	2.8928	3.6880
Cl5	1.7891	2.7205	2.3358	2.9425		2.9371	3.6880	2.8928
H6	2.1526	1.0909	3.0725	2.9371	2.9371		1.7769	1.7769
H7	2.1387	1.0920	2.5037	2.8928	3.6880	1.7769		1.7786
H8	2.1387	1.0920	2.5037	3.6880	2.8928	1.7769	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.717	C1	C2	H7	109.547
C1	C2	H8	109.547	C2	C1	H3	112.374
C2	C1	Cl4	110.845	C2	C1	Cl5	110.845
H3	C1	Cl4	105.971	H3	C1	Cl5	105.971
Cl4	C1	Cl5	110.636	H6	C2	H7	108.976
H6	C2	H8	108.976	H7	C2	H8	109.051

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.250
2	C	-0.589
3	H	0.259
4	Cl	-0.009
5	Cl	-0.009
6	H	0.207
7	H	0.195
8	H	0.195

	x	y	z	Total
	-1.158	1.967	0.000	2.283
CHELPG
AIM
ESP

<r²>	146.872
(<r²>)^1/2	12.119

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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