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	hartrees
Energy at 0K	-1038.373897
Energy at 298.15K
HF Energy	-1038.373897
Nuclear repulsion energy	295.718043

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	3168	3026	6.91	69.20	0.73	0.84
2	A₁	3068	2931	11.72	281.51	0.00	0.01
3	A₁	1495	1428	4.01	9.69	0.74	0.85
4	A₁	1433	1369	7.03	0.40	0.43	0.60
5	A₁	1192	1139	33.53	1.73	0.45	0.62
6	A₁	937	895	9.42	5.94	0.69	0.82
7	A₁	577	551	15.01	14.11	0.03	0.05
8	A₁	372	355	0.79	1.96	0.33	0.49
9	A₁	258	247	1.14	3.10	0.64	0.78
10	A₂	3144	3003	0.00	12.26	0.75	0.86
11	A₂	1484	1417	0.00	10.86	0.75	0.86
12	A₂	1035	988	0.00	0.75	0.75	0.86
13	A₂	287	274	0.00	1.40	0.75	0.86
14	A₂	267	255	0.00	0.01	0.75	0.86
15	B₁	3149	3008	17.25	114.44	0.75	0.86
16	B₁	1507	1439	6.36	0.09	0.75	0.86
17	B₁	1149	1098	79.56	3.33	0.75	0.86
18	B₁	683	652	86.51	11.31	0.75	0.86
19	B₁	367	350	3.10	1.53	0.75	0.86
20	B₁	304	290	0.00	0.01	0.75	0.86
21	B₂	3166	3024	4.29	32.19	0.75	0.86
22	B₂	3064	2927	4.47	1.94	0.75	0.86
23	B₂	1480	1414	4.57	0.09	0.75	0.86
24	B₂	1418	1355	16.89	0.56	0.75	0.86
25	B₂	1222	1167	5.72	1.21	0.75	0.86
26	B₂	961	918	0.00	0.98	0.75	0.86
27	B₂	396	378	2.68	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.341
Cl2	1.457	0.000	-0.718
Cl3	-1.457	0.000	-0.718
C4	0.000	1.265	1.174
C5	0.000	-1.265	1.174
H6	0.000	2.148	0.539
H7	0.000	-2.148	0.539
H8	-0.888	1.282	1.806
H9	0.888	1.282	1.806
H10	0.888	-1.282	1.806
H11	-0.888	-1.282	1.806

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8014	1.8014	1.5147	1.5147	2.1569	2.1569	2.1396	2.1396	2.1396	2.1396
Cl2	1.8014		2.9144	2.7025	2.7025	2.8838	2.8838	3.6759	2.8878	2.8878	3.6759
Cl3	1.8014	2.9144		2.7025	2.7025	2.8838	2.8838	2.8878	3.6759	3.6759	2.8878
C4	1.5147	2.7025	2.7025		2.5304	1.0872	3.4715	1.0898	1.0898	2.7705	2.7705
C5	1.5147	2.7025	2.7025	2.5304		3.4715	1.0872	2.7705	2.7705	1.0898	1.0898
H6	2.1569	2.8838	2.8838	1.0872	3.4715		4.2955	1.7728	1.7728	3.7626	3.7626
H7	2.1569	2.8838	2.8838	3.4715	1.0872	4.2955		3.7626	3.7626	1.7728	1.7728
H8	2.1396	3.6759	2.8878	1.0898	2.7705	1.7728	3.7626		1.7750	3.1186	2.5641
H9	2.1396	2.8878	3.6759	1.0898	2.7705	1.7728	3.7626	1.7750		2.5641	3.1186
H10	2.1396	2.8878	3.6759	2.7705	1.0898	3.7626	1.7728	3.1186	2.5641		1.7750
H11	2.1396	3.6759	2.8878	2.7705	1.0898	3.7626	1.7728	2.5641	3.1186	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.911	C1	C4	H8	109.385
C1	C4	H9	109.385	C1	C5	H7	110.911
C1	C5	H10	109.385	C1	C5	H11	109.385
Cl2	C1	Cl3	107.985	Cl2	C1	C4	108.860
Cl2	C1	C5	108.860	Cl3	C1	C4	108.860
Cl3	C1	C5	108.860	C4	C1	C5	113.286
H6	C4	H8	109.038	H6	C4	H9	109.038
H7	C5	H10	109.038	H7	C5	H11	109.038
H8	C4	H9	109.056	H10	C5	H11	109.056

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

using model chemistry: wB97X-D/Def2TZVPP

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	0.154
2	Cl	-0.123
3	Cl	-0.123
4	C	-0.245
5	C	-0.245
6	H	0.110
7	H	0.110
8	H	0.091
9	H	0.091
10	H	0.091
11	H	0.091

<r²>	186.568
(<r²>)^1/2	13.659

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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