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	hartrees
Energy at 0K	-998.586305
Energy at 298.15K	-998.591048
HF Energy	-998.413126
Nuclear repulsion energy	207.901773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3045	9.90
2	A'	3191	3029	0.09
3	A'	3102	2945	6.29
4	A'	1531	1454	7.05
5	A'	1461	1387	8.03
6	A'	1348	1280	15.00
7	A'	1130	1073	3.07
8	A'	1015	964	14.05
9	A'	660	627	13.60
10	A'	411	391	5.11
11	A'	281	266	1.26
12	A"	3184	3022	7.92
13	A"	1536	1458	1.97
14	A"	1309	1242	47.62
15	A"	1107	1051	39.88
16	A"	710	674	118.62
17	A"	326	309	0.77
18	A"	279	265	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.211	0.496	0.000
C2	-0.971	1.447	0.000
H3	1.159	1.028	0.000
Cl4	0.211	-0.521	1.478
Cl5	0.211	-0.521	-1.478
H6	-1.908	0.889	0.000
H7	-0.933	2.079	0.890
H8	-0.933	2.079	-0.890

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5167	1.0872	1.7938	1.7938	2.1556	2.1463	2.1463
C2	1.5167		2.1703	2.7299	2.7299	1.0909	1.0921	1.0921
H3	1.0872	2.1703		2.3416	2.3416	3.0705	2.5043	2.5043
Cl4	1.7938	2.7299	2.3416		2.9552	2.9436	2.9011	3.6978
Cl5	1.7938	2.7299	2.3416	2.9552		2.9436	3.6978	2.9011
H6	2.1556	1.0909	3.0705	2.9436	2.9436		1.7773	1.7773
H7	2.1463	1.0921	2.5043	2.9011	3.6978	1.7773		1.7790
H8	2.1463	1.0921	2.5043	3.6978	2.9011	1.7773	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.450	C1	C2	H7	109.639
C1	C2	H8	109.639	C2	C1	H3	111.857
C2	C1	Cl4	110.821	C2	C1	Cl5	110.821
H3	C1	Cl4	106.123	H3	C1	Cl5	106.123
Cl4	C1	Cl5	110.914	H6	C2	H7	109.007
H6	C2	H8	109.007	H7	C2	H8	109.074

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

using model chemistry: B2PLYP/6-31G*

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	-0.303
2	C	-0.451
3	H	0.240
4	Cl	-0.026
5	Cl	-0.026
6	H	0.196
7	H	0.185
8	H	0.185

	x	y	z	Total
	-0.272	2.214	0.000	2.231
CHELPG
AIM
ESP

	x	y	z
x	4.580	-0.435	0.000
y	-0.435	5.797	0.000
z	0.000	0.000	7.512

<r²>	147.614
(<r²>)^1/2	12.150

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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