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	hartrees
Energy at 0K	-997.132790
Energy at 298.15K	-997.137687
HF Energy	-997.132790
Nuclear repulsion energy	209.440059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3000	5.29
2	A'	3264	2952	8.09
3	A'	3182	2879	11.18
4	A'	1601	1449	7.56
5	A'	1544	1397	4.90
6	A'	1429	1293	11.67
7	A'	1185	1072	1.66
8	A'	1062	961	12.57
9	A'	694	628	15.43
10	A'	433	391	4.56
11	A'	295	267	1.12
12	A"	3251	2941	14.24
13	A"	1605	1452	1.12
14	A"	1375	1244	50.07
15	A"	1171	1060	39.29
16	A"	768	695	124.29
17	A"	339	307	0.92
18	A"	284	257	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.210	0.500	0.000
C2	-0.968	1.445	0.000
H3	1.149	1.019	0.000
Cl4	0.210	-0.521	1.461
Cl5	0.210	-0.521	-1.461
H6	-1.897	0.893	0.000
H7	-0.927	2.070	0.882
H8	-0.927	2.070	-0.882

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5106	1.0726	1.7825	1.7825	2.1436	2.1303	2.1303
C2	1.5106		2.1591	2.7181	2.7181	1.0802	1.0818	1.0818
H3	1.0726	2.1591		2.3212	2.3212	3.0481	2.4884	2.4884
Cl4	1.7825	2.7181	2.3212		2.9227	2.9284	2.8884	3.6740
Cl5	1.7825	2.7181	2.3212	2.9227		2.9284	3.6740	2.8884
H6	2.1436	1.0802	3.0481	2.9284	2.9284		1.7613	1.7613
H7	2.1303	1.0818	2.4884	2.8884	3.6740	1.7613		1.7637
H8	2.1303	1.0818	2.4884	3.6740	2.8884	1.7613	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.563	C1	C2	H7	109.410
C1	C2	H8	109.410	C2	C1	H3	112.296
C2	C1	Cl4	110.993	C2	C1	Cl5	110.993
H3	C1	Cl4	106.101	H3	C1	Cl5	106.101
Cl4	C1	Cl5	110.140	H6	C2	H7	109.110
H6	C2	H8	109.110	H7	C2	H8	109.216

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

using model chemistry: HF/daug-cc-pVTZ

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	0.010
2	C	-1.341
3	H	0.621
4	Cl	-0.538
5	Cl	-0.538
6	H	0.526
7	H	0.630
8	H	0.630

	x	y	z	Total
	-0.287	2.257	0.000	2.275
CHELPG
AIM
ESP

	x	y	z
x	6.654	-0.497	0.000
y	-0.497	7.585	0.000
z	0.000	0.000	9.050

<r²>	145.968
(<r²>)^1/2	12.082

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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