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	hartrees
Energy at 0K	-999.015703
Energy at 298.15K	-999.020439
Nuclear repulsion energy	208.610667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3044	6.79
2	A'	3178	3024	0.56
3	A'	3091	2941	5.53
4	A'	1496	1424	8.01
5	A'	1429	1360	11.49
6	A'	1323	1259	13.66
7	A'	1120	1066	4.41
8	A'	1006	957	16.26
9	A'	662	630	13.86
10	A'	410	390	5.18
11	A'	281	267	1.40
12	A"	3181	3027	6.12
13	A"	1500	1428	2.12
14	A"	1280	1218	42.61
15	A"	1086	1034	47.41
16	A"	712	678	121.08
17	A"	324	308	0.89
18	A"	274	260	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.540	0.000
C2	-1.452	0.951	0.000
H3	0.672	1.395	0.000
Cl4	0.396	-0.397	1.471
Cl5	0.396	-0.397	-1.471
H6	-2.100	0.073	0.000
H7	-1.663	1.548	0.889
H8	-1.663	1.548	-0.889

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5093	1.0879	1.7889	1.7889	2.1510	2.1381	2.1381
C2	1.5093		2.1708	2.7200	2.7200	1.0904	1.0917	1.0917
H3	1.0879	2.1708		2.3355	2.3355	3.0713	2.5034	2.5034
Cl4	1.7889	2.7200	2.3355		2.9424	2.9351	2.8917	3.6871
Cl5	1.7889	2.7200	2.3355	2.9424		2.9351	3.6871	2.8917
H6	2.1510	1.0904	3.0713	2.9351	2.9351		1.7767	1.7767
H7	2.1381	1.0917	2.5034	2.8917	3.6871	1.7767		1.7784
H8	2.1381	1.0917	2.5034	3.6871	2.8917	1.7767	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.636	C1	C2	H7	109.528
C1	C2	H8	109.528	C2	C1	H3	112.390
C2	C1	Cl4	110.829	C2	C1	Cl5	110.829
H3	C1	Cl4	105.972	H3	C1	Cl5	105.972
Cl4	C1	Cl5	110.653	H6	C2	H7	109.022
H6	C2	H8	109.022	H7	C2	H8	109.079

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

using model chemistry: mPW1PW91/6-31G**

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	-0.342
2	C	-0.380
3	H	0.232
4	Cl	-0.011
5	Cl	-0.011
6	H	0.178
7	H	0.167
8	H	0.167

	x	y	z	Total
	-1.142	1.954	0.000	2.263
CHELPG
AIM
ESP

<r²>	146.514
(<r²>)^1/2	12.104

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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