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	hartrees
Energy at 0K	-998.654324
Energy at 298.15K	-998.648435
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3048	9.94
2	A'	3155	3030	0.64
3	A'	3070	2949	6.69
4	A'	1511	1451	6.89
5	A'	1441	1384	7.51
6	A'	1327	1274	16.29
7	A'	1110	1066	3.50
8	A'	996	957	16.41
9	A'	642	616	14.93
10	A'	404	388	5.73
11	A'	274	263	1.21
12	A"	3144	3019	8.84
13	A"	1515	1455	1.78
14	A"	1281	1230	47.69
15	A"	1089	1046	40.92
16	A"	673	646	132.08
17	A"	320	308	1.15
18	A"	270	259	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.547	0.000
C2	-1.457	0.966	0.000
H3	0.680	1.396	0.000
Cl4	0.397	-0.403	1.487
Cl5	0.397	-0.403	-1.487
H6	-2.110	0.090	0.000
H7	-1.665	1.566	0.891
H8	-1.665	1.566	-0.891

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5161	1.0884	1.8085	1.8085	2.1593	2.1464	2.1464
C2	1.5161		2.1803	2.7428	2.7428	1.0927	1.0945	1.0945
H3	1.0884	2.1803		2.3513	2.3513	3.0814	2.5153	2.5153
Cl4	1.8085	2.7428	2.3513		2.9736	2.9567	2.9133	3.7132
Cl5	1.8085	2.7428	2.3513	2.9736		2.9567	3.7132	2.9133
H6	2.1593	1.0927	3.0814	2.9567	2.9567		1.7807	1.7807
H7	2.1464	1.0945	2.5153	2.9133	3.7132	1.7807		1.7824
H8	2.1464	1.0945	2.5153	3.7132	2.9133	1.7807	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.674	C1	C2	H7	109.552
C1	C2	H8	109.552	C2	C1	H3	112.644
C2	C1	Cl4	110.872	C2	C1	Cl5	110.872
H3	C1	Cl4	105.823	H3	C1	Cl5	105.823
Cl4	C1	Cl5	110.594	H6	C2	H7	109.003
H6	C2	H8	109.003	H7	C2	H8	109.029

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

using model chemistry: G3B3

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	CHELPG	AIM	ESP
1	C	-0.298	0.021	0.193	-0.043
2	C	-0.430	-0.139	0.010	-0.212
3	H	0.236	0.150	0.100	0.175
4	Cl	-0.030	-0.132	-0.221	-0.115
5	Cl	-0.030	-0.132	-0.221	-0.115
6	H	0.191	0.086	0.053	0.114
7	H	0.180	0.073	0.044	0.098
8	H	0.180	0.073	0.044	0.098

	x	y	Total
	-1.126	1.971	2.270
CHELPG	-1.084	2.065	2.332
AIM	0.277	-0.308	0.414
ESP	-1.116	2.055	2.339

<r²>	148.890
(<r²>)^1/2	12.202

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

using model chemistry: G3B3

States and conformations

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