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	hartrees
Energy at 0K	-997.834336
Energy at 298.15K	-997.839146
HF Energy	-997.045455
Nuclear repulsion energy	209.734536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3032	5.37
2	A'	3201	3014	0.09
3	A'	3113	2931	4.90
4	A'	1527	1438	6.42
5	A'	1452	1367	7.24
6	A'	1350	1271	10.58
7	A'	1138	1072	3.02
8	A'	1024	965	10.61
9	A'	679	640	10.25
10	A'	416	392	3.42
11	A'	285	268	1.10
12	A"	3199	3012	5.67
13	A"	1530	1440	1.20
14	A"	1299	1223	40.04
15	A"	1107	1043	37.14
16	A"	763	718	87.29
17	A"	328	309	0.49
18	A"	279	263	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.213	0.499	0.000
C2	-0.978	1.429	0.000
H3	1.154	1.037	0.000
Cl4	0.213	-0.517	1.458
Cl5	0.213	-0.517	-1.458
H6	-1.903	0.857	0.000
H7	-0.949	2.059	0.888
H8	-0.949	2.059	-0.888

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5109	1.0839	1.7768	1.7768	2.1463	2.1380	2.1380
C2	1.5109		2.1673	2.7071	2.7071	1.0879	1.0892	1.0892
H3	1.0839	2.1673		2.3292	2.3292	3.0623	2.5003	2.5003
Cl4	1.7768	2.7071	2.3292		2.9160	2.9138	2.8822	3.6723
Cl5	1.7768	2.7071	2.3292	2.9160		2.9138	3.6723	2.8822
H6	2.1463	1.0879	3.0623	2.9138	2.9138		1.7735	1.7735
H7	2.1380	1.0892	2.5003	2.8822	3.6723	1.7735		1.7759
H8	2.1380	1.0892	2.5003	3.6723	2.8822	1.7735	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.294	C1	C2	H7	109.560
C1	C2	H8	109.560	C2	C1	H3	112.236
C2	C1	Cl4	110.594	C2	C1	Cl5	110.594
H3	C1	Cl4	106.489	H3	C1	Cl5	106.489
Cl4	C1	Cl5	110.289	H6	C2	H7	109.096
H6	C2	H8	109.096	H7	C2	H8	109.215

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

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