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	hartrees
Energy at 0K	-1037.944037
Energy at 298.15K
HF Energy	-1037.710909
Nuclear repulsion energy	294.333481

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	3175	3175	9.92	73.54	0.74	0.85
2	A₁	3079	3079	13.55	235.00	0.01	0.01
3	A₁	1521	1521	3.35	14.59	0.74	0.85
4	A₁	1457	1457	6.19	0.47	0.73	0.85
5	A₁	1206	1206	37.96	1.86	0.29	0.45
6	A₁	939	939	9.38	6.53	0.75	0.86
7	A₁	567	567	16.74	13.45	0.04	0.08
8	A₁	371	371	1.17	2.85	0.47	0.64
9	A₁	262	262	0.68	4.84	0.62	0.77
10	A₂	3150	3150	0.00	14.03	0.75	0.86
11	A₂	1509	1509	0.00	18.01	0.75	0.86
12	A₂	1049	1049	0.00	1.68	0.75	0.86
13	A₂	290	290	0.00	1.54	0.75	0.86
14	A₂	281	281	0.00	0.13	0.75	0.86
15	B₁	3156	3156	24.55	136.29	0.75	0.86
16	B₁	1532	1532	6.77	0.03	0.75	0.86
17	B₁	1162	1162	89.89	3.51	0.75	0.86
18	B₁	662	662	108.49	15.00	0.75	0.86
19	B₁	367	367	3.71	2.08	0.75	0.86
20	B₁	318	318	0.02	0.01	0.75	0.86
21	B₂	3173	3173	6.25	40.46	0.75	0.86
22	B₂	3074	3074	5.10	1.30	0.75	0.86
23	B₂	1505	1505	4.85	0.00	0.75	0.86
24	B₂	1439	1439	16.34	1.73	0.75	0.86
25	B₂	1233	1233	6.72	0.37	0.75	0.86
26	B₂	972	972	0.04	1.59	0.75	0.86
27	B₂	392	392	2.71	0.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.344
Cl2	1.470	0.000	-0.718
Cl3	-1.470	0.000	-0.718
C4	0.000	1.271	1.172
C5	0.000	-1.271	1.172
H6	0.000	2.152	0.533
H7	0.000	-2.152	0.533
H8	-0.888	1.295	1.805
H9	0.888	1.295	1.805
H10	0.888	-1.295	1.805
H11	-0.888	-1.295	1.805

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8136	1.8136	1.5173	1.5173	2.1599	2.1599	2.1453	2.1453	2.1453	2.1453
Cl2	1.8136		2.9408	2.7112	2.7112	2.8906	2.8906	3.6888	2.8951	2.8951	3.6888
Cl3	1.8136	2.9408		2.7112	2.7112	2.8906	2.8906	2.8951	3.6888	3.6888	2.8951
C4	1.5173	2.7112	2.7112		2.5419	1.0884	3.4817	1.0909	1.0909	2.7883	2.7883
C5	1.5173	2.7112	2.7112	2.5419		3.4817	1.0884	2.7883	2.7883	1.0909	1.0909
H6	2.1599	2.8906	2.8906	1.0884	3.4817		4.3031	1.7723	1.7723	3.7799	3.7799
H7	2.1599	2.8906	2.8906	3.4817	1.0884	4.3031		3.7799	3.7799	1.7723	1.7723
H8	2.1453	3.6888	2.8951	1.0909	2.7883	1.7723	3.7799		1.7770	3.1413	2.5904
H9	2.1453	2.8951	3.6888	1.0909	2.7883	1.7723	3.7799	1.7770		2.5904	3.1413
H10	2.1453	2.8951	3.6888	2.7883	1.0909	3.7799	1.7723	3.1413	2.5904		1.7770
H11	2.1453	3.6888	2.8951	2.7883	1.0909	3.7799	1.7723	2.5904	3.1413	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.903	C1	C4	H8	109.594
C1	C4	H9	109.594	C1	C5	H7	110.903
C1	C5	H10	109.594	C1	C5	H11	109.594
Cl2	C1	Cl3	108.340	Cl2	C1	C4	108.647
Cl2	C1	C5	108.647	Cl3	C1	C4	108.647
Cl3	C1	C5	108.647	C4	C1	C5	113.785
H6	C4	H8	108.828	H6	C4	H9	108.828
H7	C5	H10	108.828	H7	C5	H11	108.828
H8	C4	H9	109.062	H10	C5	H11	109.062

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

using model chemistry: B2PLYP/6-311G*

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	-0.268
2	Cl	-0.029
3	Cl	-0.029
4	C	-0.567
5	C	-0.567
6	H	0.257
7	H	0.257
8	H	0.237
9	H	0.237
10	H	0.237
11	H	0.237

<r²>	188.943
(<r²>)^1/2	13.746

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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