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	hartrees
Energy at 0K	-1038.385467
Energy at 298.15K
HF Energy	-1038.385467
Nuclear repulsion energy	295.327683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3163	3026	7.24	63.97	0.73	0.84
2	A₁	3065	2932	11.94	296.93	0.00	0.01
3	A₁	1496	1431	4.58	7.59	0.73	0.85
4	A₁	1433	1371	7.10	0.79	0.20	0.33
5	A₁	1193	1141	33.87	3.49	0.37	0.54
6	A₁	935	895	9.00	5.77	0.68	0.81
7	A₁	574	549	14.71	20.49	0.02	0.03
8	A₁	371	355	0.87	2.45	0.21	0.34
9	A₁	257	246	1.13	2.29	0.63	0.77
10	A₂	3139	3002	0.00	12.48	0.75	0.86
11	A₂	1484	1420	0.00	8.38	0.75	0.86
12	A₂	1035	990	0.00	0.15	0.75	0.86
13	A₂	285	273	0.00	1.14	0.75	0.86
14	A₂	266	254	0.00	0.01	0.75	0.86
15	B₁	3144	3007	17.46	108.40	0.75	0.86
16	B₁	1508	1442	6.23	0.07	0.75	0.86
17	B₁	1149	1099	83.75	4.02	0.75	0.86
18	B₁	677	648	89.05	10.16	0.75	0.86
19	B₁	366	350	3.30	1.33	0.75	0.86
20	B₁	302	289	0.01	0.00	0.75	0.86
21	B₂	3161	3024	4.25	28.39	0.75	0.86
22	B₂	3061	2928	4.29	3.12	0.75	0.86
23	B₂	1480	1416	4.30	0.05	0.75	0.86
24	B₂	1417	1356	17.75	0.30	0.75	0.86
25	B₂	1222	1169	4.92	2.01	0.75	0.86
26	B₂	962	920	0.00	0.93	0.75	0.86
27	B₂	394	377	2.59	0.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.344
Cl2	1.460	0.000	-0.720
Cl3	-1.460	0.000	-0.720
C4	0.000	1.266	1.175
C5	0.000	-1.266	1.175
H6	0.000	2.147	0.539
H7	0.000	-2.147	0.539
H8	-0.887	1.283	1.806
H9	0.887	1.283	1.806
H10	0.887	-1.283	1.806
H11	-0.887	-1.283	1.806

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8066	1.8066	1.5138	1.5138	2.1560	2.1560	2.1380	2.1380	2.1380	2.1380
Cl2	1.8066		2.9203	2.7060	2.7060	2.8854	2.8854	3.6793	2.8904	2.8904	3.6793
Cl3	1.8066	2.9203		2.7060	2.7060	2.8854	2.8854	2.8904	3.6793	3.6793	2.8904
C4	1.5138	2.7060	2.7060		2.5317	1.0869	3.4718	1.0895	1.0895	2.7718	2.7718
C5	1.5138	2.7060	2.7060	2.5317		3.4718	1.0869	2.7718	2.7718	1.0895	1.0895
H6	2.1560	2.8854	2.8854	1.0869	3.4718		4.2945	1.7725	1.7725	3.7631	3.7631
H7	2.1560	2.8854	2.8854	3.4718	1.0869	4.2945		3.7631	3.7631	1.7725	1.7725
H8	2.1380	3.6793	2.8904	1.0895	2.7718	1.7725	3.7631		1.7749	3.1199	2.5659
H9	2.1380	2.8904	3.6793	1.0895	2.7718	1.7725	3.7631	1.7749		2.5659	3.1199
H10	2.1380	2.8904	3.6793	2.7718	1.0895	3.7631	1.7725	3.1199	2.5659		1.7749
H11	2.1380	3.6793	2.8904	2.7718	1.0895	3.7631	1.7725	2.5659	3.1199	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.926	C1	C4	H8	109.338
C1	C4	H9	109.338	C1	C5	H7	110.926
C1	C5	H10	109.338	C1	C5	H11	109.338
Cl2	C1	Cl3	107.841	Cl2	C1	C4	108.843
Cl2	C1	C5	108.843	Cl3	C1	C4	108.843
Cl3	C1	C5	108.843	C4	C1	C5	113.481
H6	C4	H8	109.064	H6	C4	H9	109.064
H7	C5	H10	109.064	H7	C5	H11	109.064
H8	C4	H9	109.084	H10	C5	H11	109.084

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	1.068
2	Cl	-0.462
3	Cl	-0.462
4	C	-0.994
5	C	-0.994
6	H	0.350
7	H	0.350
8	H	0.286
9	H	0.286
10	H	0.286
11	H	0.286

<r²>	187.110
(<r²>)^1/2	13.679

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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