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	hartrees
Energy at 0K	-996.287760
Energy at 298.15K	-996.292425
HF Energy	-996.287760
Nuclear repulsion energy	209.346242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3053	1.76
2	A'	3064	3019	0.52
3	A'	2996	2951	3.07
4	A'	1413	1392	12.56
5	A'	1355	1334	28.17
6	A'	1250	1231	12.08
7	A'	1104	1087	6.69
8	A'	971	956	15.28
9	A'	652	642	11.57
10	A'	403	397	5.31
11	A'	272	268	1.40
12	A"	3090	3044	2.72
13	A"	1416	1395	4.77
14	A"	1213	1195	34.15
15	A"	1031	1016	54.77
16	A"	688	677	123.03
17	A"	318	314	0.85
18	A"	277	273	0.19
1	A'	3100	3054	1.77
2	A'	3066	3020	0.50
3	A'	2996	2952	3.07
4	A'	1413	1392	12.56
5	A'	1355	1334	28.20
6	A'	1250	1231	12.10
7	A'	1104	1087	6.70
8	A'	970	956	15.24
9	A'	652	642	11.58
10	A'	403	397	5.32
11	A'	272	268	1.40
12	A"	3090	3044	2.72
13	A"	1416	1395	4.77
14	A"	1212	1194	34.17
15	A"	1031	1015	54.77
16	A"	687	677	123.07
17	A"	318	314	0.85
18	A"	276	272	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.210	0.498	0.000
C2	-0.965	1.422	0.000
H3	1.172	1.033	0.000
Cl4	0.210	-0.515	1.467
Cl5	0.210	-0.515	-1.467
H6	-1.905	0.848	0.000
H7	-0.940	2.062	0.897
H8	-0.940	2.062	-0.897
C1	0.210	0.498	0.000
C2	-0.965	1.422	0.000
H3	1.172	1.033	0.000
Cl4	0.210	-0.515	1.467
Cl5	0.210	-0.515	-1.467
H6	-1.905	0.847	0.000
H7	-0.940	2.061	0.897
H8	-0.940	2.061	-0.897

	C1	C2	H3	Cl4	Cl5	H6	H7	H8	C9	C10	H11	Cl12	Cl13	H14	H15	H16
C1		1.4949	1.1005	1.7827	1.7827	2.1443	2.1384	2.1384	0.0001	1.4949	1.1005	1.7827	1.7827	2.1442	2.1383	2.1383
C2	1.4949		2.1719	2.6992	2.6992	1.1018	1.1023	1.1023	1.4949	0.0003	2.1717	2.6992	2.6992	1.1020	1.1021	1.1021
H3	1.1005	2.1719		2.3396	2.3396	3.0827	2.5144	2.5144	1.1004	2.1719	0.0002	2.3396	2.3396	3.0828	2.5144	2.5144
Cl4	1.7827	2.6992	2.3396		2.9336	2.9129	2.8788	3.6814	1.7828	2.6990	2.3397	0.0001	2.9336	2.9127	2.8786	3.6812
Cl5	1.7827	2.6992	2.3396	2.9336		2.9129	3.6814	2.8788	1.7828	2.6990	2.3397	2.9336	0.0001	2.9127	3.6812	2.8786
H6	2.1443	1.1018	3.0827	2.9129	2.9129		1.7920	1.7920	2.1443	1.1016	3.0826	2.9129	2.9129	0.0004	1.7916	1.7916
H7	2.1384	1.1023	2.5144	2.8788	3.6814	1.7920		1.7948	2.1384	1.1025	2.5142	2.8787	3.6814	1.7922	0.0004	1.7948
H8	2.1384	1.1023	2.5144	3.6814	2.8788	1.7920	1.7948		2.1384	1.1025	2.5142	3.6814	2.8787	1.7922	1.7948	0.0004
C9	0.0001	1.4949	1.1004	1.7828	1.7828	2.1443	2.1384	2.1384		1.4948	1.1004	1.7828	1.7828	2.1442	2.1382	2.1382
C10	1.4949	0.0003	2.1719	2.6990	2.6990	1.1016	1.1025	1.1025	1.4948		2.1717	2.6990	2.6990	1.1018	1.1023	1.1023
H11	1.1005	2.1717	0.0002	2.3397	2.3397	3.0826	2.5142	2.5142	1.1004	2.1717		2.3396	2.3396	3.0826	2.5142	2.5142
Cl12	1.7827	2.6992	2.3396	0.0001	2.9336	2.9129	2.8787	3.6814	1.7828	2.6990	2.3396		2.9337	2.9128	2.8785	3.6812
Cl13	1.7827	2.6992	2.3396	2.9336	0.0001	2.9129	3.6814	2.8787	1.7828	2.6990	2.3396	2.9337		2.9128	3.6812	2.8785
H14	2.1442	1.1020	3.0828	2.9127	2.9127	0.0004	1.7922	1.7922	2.1442	1.1018	3.0826	2.9128	2.9128		1.7919	1.7919
H15	2.1383	1.1021	2.5144	2.8786	3.6812	1.7916	0.0004	1.7948	2.1382	1.1023	2.5142	2.8785	3.6812	1.7919		1.7947
H16	2.1383	1.1021	2.5144	3.6812	2.8786	1.7916	1.7948	0.0004	2.1382	1.1023	2.5142	3.6812	2.8785	1.7919	1.7947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.411	C1	C2	H6	110.420
C1	C2	H7	109.917	C1	C2	H7	109.921
C1	C2	H8	109.921	C1	C2	H8	109.917
C2	C1	H3	112.731	C2	C1	H3	112.723
C2	C1	Cl4	110.569	C2	C1	Cl4	110.562
C2	C1	Cl5	110.562	C2	C1	Cl5	110.569
H3	C1	Cl4	106.044	H3	C1	Cl4	106.048
H3	C1	Cl5	106.048	H3	C1	Cl5	106.044
Cl4	C1	Cl5	110.728	Cl4	C1	Cl5	110.726
H6	C2	H7	108.776	H6	C2	H7	108.779
H6	C2	H8	108.779	H6	C2	H8	108.776
H7	C2	H8	109.001	H7	C2	H8	108.997

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

using model chemistry: SVWN/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.384
2	C	-0.606
3	H	0.275
4	Cl	0.030
5	Cl	0.030
6	H	0.229
7	H	0.213
8	H	0.213
1	C	-0.384
2	C	-0.606
3	H	0.275
4	Cl	0.030
5	Cl	0.030
6	H	0.229
7	H	0.213
8	H	0.213

	x	y	z	Total
	-0.297	2.192	0.000	2.212
CHELPG
AIM
ESP

	x	y	z
x	6.181	-0.536	0.000
y	-0.536	7.213	0.000
z	0.000	0.000	8.890

<r²>	145.959
(<r²>)^1/2	12.081

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

using model chemistry: SVWN/6-31+G**

States and conformations

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