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	hartrees
Energy at 0K	-1038.280010
Energy at 298.15K
HF Energy	-1038.280010
Nuclear repulsion energy	289.186370

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	3074	3069	7.23	73.55	0.69	0.82
2	A₁	2975	2970	14.99	334.06	0.01	0.01
3	A₁	1424	1421	2.78	8.21	0.72	0.84
4	A₁	1362	1359	4.77	2.08	0.12	0.22
5	A₁	1128	1126	36.55	4.58	0.28	0.44
6	A₁	872	870	13.06	6.49	0.71	0.83
7	A₁	523	522	18.30	23.96	0.02	0.04
8	A₁	352	351	2.05	4.39	0.19	0.32
9	A₁	237	237	0.82	3.38	0.59	0.74
10	A₂	3039	3033	0.00	18.99	0.75	0.86
11	A₂	1416	1413	0.00	10.10	0.75	0.86
12	A₂	980	979	0.00	0.07	0.75	0.86
13	A₂	272	272	0.00	1.46	0.75	0.86
14	A₂	248	247	0.00	0.00	0.75	0.86
15	B₁	3046	3040	21.40	133.24	0.75	0.86
16	B₁	1438	1435	4.22	0.28	0.75	0.86
17	B₁	1080	1078	77.73	4.94	0.75	0.86
18	B₁	566	565	110.45	11.72	0.75	0.86
19	B₁	346	345	8.91	2.67	0.75	0.86
20	B₁	281	281	0.00	0.00	0.75	0.86
21	B₂	3073	3067	5.07	33.14	0.75	0.86
22	B₂	2970	2964	3.82	9.12	0.75	0.86
23	B₂	1409	1406	3.53	0.09	0.75	0.86
24	B₂	1346	1344	14.47	0.97	0.75	0.86
25	B₂	1164	1162	9.02	1.32	0.75	0.86
26	B₂	913	911	0.26	0.65	0.75	0.86
27	B₂	376	375	2.78	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
Cl2	1.500	0.000	-0.732
Cl3	-1.500	0.000	-0.732
C4	0.000	1.289	1.191
C5	0.000	-1.289	1.191
H6	0.000	2.175	0.538
H7	0.000	-2.175	0.538
H8	-0.900	1.312	1.831
H9	0.900	1.312	1.831
H10	0.900	-1.312	1.831
H11	-0.900	-1.312	1.831

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8600	1.8600	1.5297	1.5297	2.1819	2.1819	2.1624	2.1624	2.1624	2.1624
Cl2	1.8600		3.0002	2.7590	2.7590	2.9320	2.9320	3.7492	2.9420	2.9420	3.7492
Cl3	1.8600	3.0002		2.7590	2.7590	2.9320	2.9320	2.9420	3.7492	3.7492	2.9420
C4	1.5297	2.7590	2.7590		2.5773	1.1011	3.5249	1.1047	1.1047	2.8256	2.8256
C5	1.5297	2.7590	2.7590	2.5773		3.5249	1.1011	2.8256	2.8256	1.1047	1.1047
H6	2.1819	2.9320	2.9320	1.1011	3.5249		4.3504	1.7964	1.7964	3.8268	3.8268
H7	2.1819	2.9320	2.9320	3.5249	1.1011	4.3504		3.8268	3.8268	1.7964	1.7964
H8	2.1624	3.7492	2.9420	1.1047	2.8256	1.7964	3.8268		1.8001	3.1825	2.6244
H9	2.1624	2.9420	3.7492	1.1047	2.8256	1.7964	3.8268	1.8001		2.6244	3.1825
H10	2.1624	2.9420	3.7492	2.8256	1.1047	3.8268	1.7964	3.1825	2.6244		1.8001
H11	2.1624	3.7492	2.9420	2.8256	1.1047	3.8268	1.7964	2.6244	3.1825	1.8001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.022	C1	C4	H8	109.275
C1	C4	H9	109.275	C1	C5	H7	111.022
C1	C5	H10	109.275	C1	C5	H11	109.275
Cl2	C1	Cl3	107.511	Cl2	C1	C4	108.575
Cl2	C1	C5	108.575	Cl3	C1	C4	108.575
Cl3	C1	C5	108.575	C4	C1	C5	114.798
H6	C4	H8	109.054	H6	C4	H9	109.054
H7	C5	H10	109.054	H7	C5	H11	109.054
H8	C4	H9	109.133	H10	C5	H11	109.133

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

using model chemistry: BLYP/aug-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	-1.062
2	Cl	-0.130
3	Cl	-0.130
4	C	1.436
5	C	1.436
6	H	-0.269
7	H	-0.269
8	H	-0.253
9	H	-0.253
10	H	-0.253
11	H	-0.253

<r²>	194.683
(<r²>)^1/2	13.953

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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