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	hartrees
Energy at 0K	-999.126028
Energy at 298.15K	-999.130686
Nuclear repulsion energy	207.515227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3048	3.74
2	A'	3124	3022	2.50
3	A'	3045	2947	6.24
4	A'	1482	1434	8.58
5	A'	1417	1371	8.50
6	A'	1309	1266	11.61
7	A'	1098	1062	3.65
8	A'	987	955	15.36
9	A'	636	615	12.09
10	A'	401	388	4.41
11	A'	268	260	0.81
12	A"	3113	3012	7.60
13	A"	1487	1439	1.53
14	A"	1248	1208	36.34
15	A"	1074	1039	36.84
16	A"	659	638	120.87
17	A"	316	306	1.54
18	A"	260	252	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.210	0.507	0.000
C2	-0.965	1.454	0.000
H3	1.164	1.017	0.000
Cl4	0.210	-0.525	1.480
Cl5	0.210	-0.525	-1.480
H6	-1.903	0.902	0.000
H7	-0.925	2.085	0.887
H8	-0.925	2.085	-0.887

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5087	1.0826	1.8041	1.8041	2.1491	2.1364	2.1364
C2	1.5087		2.1739	2.7359	2.7359	1.0879	1.0896	1.0896
H3	1.0826	2.1739		2.3409	2.3409	3.0694	2.5087	2.5087
Cl4	1.8041	2.7359	2.3409		2.9595	2.9476	2.9068	3.7016
Cl5	1.8041	2.7359	2.3409	2.9595		2.9476	3.7016	2.9068
H6	2.1491	1.0879	3.0694	2.9476	2.9476		1.7726	1.7726
H7	2.1364	1.0896	2.5087	2.9068	3.7016	1.7726		1.7747
H8	2.1364	1.0896	2.5087	3.7016	2.9068	1.7726	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.668	C1	C2	H7	109.563
C1	C2	H8	109.563	C2	C1	H3	113.021
C2	C1	Cl4	111.034	C2	C1	Cl5	111.034
H3	C1	Cl4	105.641	H3	C1	Cl5	105.641
Cl4	C1	Cl5	110.213	H6	C2	H7	108.984
H6	C2	H8	108.984	H7	C2	H8	109.051

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

using model chemistry: B3LYP/aug-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	0.257
2	C	-0.637
3	H	0.191
4	Cl	-0.275
5	Cl	-0.275
6	H	0.261
7	H	0.238
8	H	0.238

	x	y	z	Total
	-0.304	2.140	0.000	2.161
CHELPG
AIM
ESP

	x	y	z
x	7.175	-0.606	0.000
y	-0.606	8.196	0.000
z	0.000	0.000	9.827

<r²>	148.302
(<r²>)^1/2	12.178

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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