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	hartrees
Energy at 0K	-1038.440821
Energy at 298.15K
HF Energy	-1038.440821
Nuclear repulsion energy	295.973645

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	3166	3034	6.12	65.06	0.72	0.84
2	A₁	3068	2940	11.09	302.80	0.00	0.01
3	A₁	1487	1425	4.21	7.52	0.73	0.84
4	A₁	1420	1361	7.40	0.94	0.18	0.31
5	A₁	1184	1135	35.06	3.65	0.39	0.56
6	A₁	933	894	8.88	5.50	0.67	0.80
7	A₁	569	545	15.29	20.24	0.02	0.04
8	A₁	362	347	0.84	2.30	0.23	0.37
9	A₁	253	243	1.17	2.36	0.64	0.78
10	A₂	3140	3009	0.00	14.22	0.75	0.86
11	A₂	1476	1414	0.00	8.61	0.75	0.86
12	A₂	1025	982	0.00	0.12	0.75	0.86
13	A₂	281	269	0.00	1.14	0.75	0.86
14	A₂	265	254	0.00	0.04	0.75	0.86
15	B₁	3146	3014	15.71	112.29	0.75	0.86
16	B₁	1498	1435	5.78	0.09	0.75	0.86
17	B₁	1137	1089	83.59	4.15	0.75	0.86
18	B₁	660	633	92.36	9.98	0.75	0.86
19	B₁	359	344	3.53	1.26	0.75	0.86
20	B₁	296	284	0.01	0.00	0.75	0.86
21	B₂	3165	3032	3.50	29.70	0.75	0.86
22	B₂	3064	2936	3.55	4.43	0.75	0.86
23	B₂	1471	1409	4.02	0.06	0.75	0.86
24	B₂	1405	1346	18.87	0.37	0.75	0.86
25	B₂	1224	1173	5.59	1.98	0.75	0.86
26	B₂	954	914	0.00	0.80	0.75	0.86
27	B₂	388	372	2.63	0.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.344
Cl2	1.458	0.000	-0.716
Cl3	-1.458	0.000	-0.716
C4	0.000	1.265	1.168
C5	0.000	-1.265	1.168
H6	0.000	2.143	0.529
H7	0.000	-2.143	0.529
H8	-0.888	1.286	1.800
H9	0.888	1.286	1.800
H10	0.888	-1.286	1.800
H11	-0.888	-1.286	1.800

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8026	1.8026	1.5097	1.5097	2.1511	2.1511	2.1357	2.1357	2.1357	2.1357
Cl2	1.8026		2.9164	2.6973	2.6973	2.8754	2.8754	3.6722	2.8823	2.8823	3.6722
Cl3	1.8026	2.9164		2.6973	2.6973	2.8754	2.8754	2.8823	3.6722	3.6722	2.8823
C4	1.5097	2.6973	2.6973		2.5294	1.0867	3.4674	1.0895	1.0895	2.7736	2.7736
C5	1.5097	2.6973	2.6973	2.5294		3.4674	1.0867	2.7736	2.7736	1.0895	1.0895
H6	2.1511	2.8754	2.8754	1.0867	3.4674		4.2863	1.7716	1.7716	3.7634	3.7634
H7	2.1511	2.8754	2.8754	3.4674	1.0867	4.2863		3.7634	3.7634	1.7716	1.7716
H8	2.1357	3.6722	2.8823	1.0895	2.7736	1.7716	3.7634		1.7752	3.1252	2.5721
H9	2.1357	2.8823	3.6722	1.0895	2.7736	1.7716	3.7634	1.7752		2.5721	3.1252
H10	2.1357	2.8823	3.6722	2.7736	1.0895	3.7634	1.7716	3.1252	2.5721		1.7752
H11	2.1357	3.6722	2.8823	2.7736	1.0895	3.7634	1.7716	2.5721	3.1252	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.838	C1	C4	H8	109.446
C1	C4	H9	109.446	C1	C5	H7	110.838
C1	C5	H10	109.446	C1	C5	H11	109.446
Cl2	C1	Cl3	107.985	Cl2	C1	C4	108.725
Cl2	C1	C5	108.725	Cl3	C1	C4	108.725
Cl3	C1	C5	108.725	C4	C1	C5	113.804
H6	C4	H8	108.987	H6	C4	H9	108.987
H7	C5	H10	108.987	H7	C5	H11	108.987
H8	C4	H9	109.110	H10	C5	H11	109.110

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

using model chemistry: mPW1PW91/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	0.924
2	Cl	-0.487
3	Cl	-0.487
4	C	-0.720
5	C	-0.720
6	H	0.293
7	H	0.293
8	H	0.226
9	H	0.226
10	H	0.226
11	H	0.226

<r²>	186.394
(<r²>)^1/2	13.653

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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