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	hartrees
Energy at 0K	-998.579179
Energy at 298.15K	-998.583794
Nuclear repulsion energy	206.737451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3057	8.95
2	A'	3066	3038	0.08
3	A'	2987	2960	4.98
4	A'	1429	1416	8.28
5	A'	1365	1353	12.34
6	A'	1261	1250	18.27
7	A'	1076	1066	6.16
8	A'	963	954	18.00
9	A'	626	621	13.19
10	A'	394	391	5.70
11	A'	269	267	0.71
12	A"	3064	3036	7.26
13	A"	1434	1421	1.77
14	A"	1220	1209	36.34
15	A"	1037	1027	48.73
16	A"	642	636	143.86
17	A"	314	311	1.60
18	A"	268	266	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.210	0.506	0.000
C2	-0.969	1.452	0.000
H3	1.175	1.023	0.000
Cl4	0.210	-0.525	1.487
Cl5	0.210	-0.525	-1.487
H6	-1.915	0.894	0.000
H7	-0.931	2.090	0.895
H8	-0.931	2.090	-0.895

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5125	1.0947	1.8092	1.8092	2.1609	2.1484	2.1484
C2	1.5125		2.1870	2.7405	2.7405	1.0983	1.0999	1.0999
H3	1.0947	2.1870		2.3533	2.3533	3.0931	2.5253	2.5253
Cl4	1.8092	2.7405	2.3533		2.9743	2.9568	2.9140	3.7169
Cl5	1.8092	2.7405	2.3533	2.9743		2.9568	3.7169	2.9140
H6	2.1609	1.0983	3.0931	2.9568	2.9568		1.7889	1.7889
H7	2.1484	1.0999	2.5253	2.9140	3.7169	1.7889		1.7901
H8	2.1484	1.0999	2.5253	3.7169	2.9140	1.7889	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.727	C1	C2	H7	109.638
C1	C2	H8	109.638	C2	C1	H3	113.053
C2	C1	Cl4	110.872	C2	C1	Cl5	110.872
H3	C1	Cl4	105.619	H3	C1	Cl5	105.619
Cl4	C1	Cl5	110.575	H6	C2	H7	108.940
H6	C2	H8	108.940	H7	C2	H8	108.924

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

using model chemistry: PBEPBE/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	-0.378
2	C	-0.285
3	H	0.240
4	Cl	-0.026
5	Cl	-0.026
6	H	0.166
7	H	0.154
8	H	0.154

	x	y	z	Total
	-0.334	2.251	0.000	2.276
CHELPG
AIM
ESP

	x	y	z
x	5.074	-0.696	0.000
y	-0.696	6.570	0.000
z	0.000	0.000	8.544

<r²>	149.390
(<r²>)^1/2	12.223

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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