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	hartrees
Energy at 0K	-1035.417933
Energy at 298.15K
HF Energy	-1035.417933
Nuclear repulsion energy	295.942617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	3067	1.49
2	A₁	2985	2953	6.07
3	A₁	1381	1366	2.50
4	A₁	1321	1307	17.17
5	A₁	1129	1117	47.35
6	A₁	927	916	4.78
7	A₁	566	560	17.97
8	A₁	354	351	0.87
9	A₁	248	246	1.50
10	A₂	3077	3044	0.00
11	A₂	1365	1350	0.00
12	A₂	955	945	0.00
13	A₂	279	276	0.00
14	A₂	266	263	0.00
15	B₁	3081	3048	6.74
16	B₁	1392	1377	7.71
17	B₁	1072	1060	91.64
18	B₁	645	638	90.04
19	B₁	354	350	3.29
20	B₁	302	298	0.00
21	B₂	3101	3067	0.63
22	B₂	2983	2950	1.43
23	B₂	1363	1348	1.14
24	B₂	1318	1303	42.89
25	B₂	1208	1195	4.04
26	B₂	904	894	0.34
27	B₂	379	375	4.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.344
Cl2	1.461	0.000	-0.712
Cl3	-1.461	0.000	-0.712
C4	0.000	1.259	1.160
C5	0.000	-1.259	1.160
H6	0.000	2.151	0.506
H7	0.000	-2.151	0.506
H8	-0.904	1.283	1.803
H9	0.904	1.283	1.803
H10	0.904	-1.283	1.803
H11	-0.904	-1.283	1.803

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8028	1.8028	1.5004	1.5004	2.1572	2.1572	2.1434	2.1434	2.1434	2.1434
Cl2	1.8028		2.9228	2.6880	2.6880	2.8715	2.8715	3.6834	2.8782	2.8782	3.6834
Cl3	1.8028	2.9228		2.6880	2.6880	2.8715	2.8715	2.8782	3.6834	3.6834	2.8782
C4	1.5004	2.6880	2.6880		2.5174	1.1067	3.4721	1.1095	1.1095	2.7734	2.7734
C5	1.5004	2.6880	2.6880	2.5174		3.4721	1.1067	2.7734	2.7734	1.1095	1.1095
H6	2.1572	2.8715	2.8715	1.1067	3.4721		4.3022	1.8038	1.8038	3.7809	3.7809
H7	2.1572	2.8715	2.8715	3.4721	1.1067	4.3022		3.7809	3.7809	1.8038	1.8038
H8	2.1434	3.6834	2.8782	1.1095	2.7734	1.8038	3.7809		1.8078	3.1393	2.5665
H9	2.1434	2.8782	3.6834	1.1095	2.7734	1.8038	3.7809	1.8078		2.5665	3.1393
H10	2.1434	2.8782	3.6834	2.7734	1.1095	3.7809	1.8038	3.1393	2.5665		1.8078
H11	2.1434	3.6834	2.8782	2.7734	1.1095	3.7809	1.8038	2.5665	3.1393	1.8078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.763	C1	C4	H8	109.509
C1	C4	H9	109.509	C1	C5	H7	110.763
C1	C5	H10	109.509	C1	C5	H11	109.509
Cl2	C1	Cl3	108.317	Cl2	C1	C4	108.585
Cl2	C1	C5	108.585	Cl3	C1	C4	108.585
Cl3	C1	C5	108.585	C4	C1	C5	114.046
H6	C4	H8	108.960	H6	C4	H9	108.960
H7	C5	H10	108.960	H7	C5	H11	108.960
H8	C4	H9	109.114	H10	C5	H11	109.114

All results from a given calculation for CH₃CCl₂CH₃ (Propane, 2,2-dichloro-)

using model chemistry: LSDA/cc-pVDZ

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	-0.403
2	Cl	-0.030
3	Cl	-0.030
4	C	-0.033
5	C	-0.033
6	H	0.093
7	H	0.093
8	H	0.085
9	H	0.085
10	H	0.085
11	H	0.085

<r²>	186.027
(<r²>)^1/2	13.639

All results from a given calculation for CH3CCl2CH3 (Propane, 2,2-dichloro-)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCl₂CH₃ (Propane, 2,2-dichloro-)