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	hartrees
Energy at 0K	-1032.871157
Energy at 298.15K
HF Energy	-1032.871157
Nuclear repulsion energy	289.681899

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	3187	3070	1.41	69.33	0.73	0.84
2	A₁	3087	2973	4.87	210.44	0.01	0.02
3	A₁	1545	1489	3.26	28.93	0.75	0.86
4	A₁	1476	1422	14.34	4.16	0.36	0.53
5	A₁	1224	1179	55.31	2.77	0.07	0.14
6	A₁	940	906	12.63	7.85	0.67	0.80
7	A₁	540	520	22.48	17.68	0.05	0.09
8	A₁	365	352	1.75	3.09	0.33	0.50
9	A₁	242	233	1.83	6.22	0.66	0.80
10	A₂	3160	3044	0.00	12.85	0.75	0.86
11	A₂	1532	1476	0.00	33.31	0.75	0.86
12	A₂	1065	1026	0.00	2.48	0.75	0.86
13	A₂	286	276	0.00	1.43	0.75	0.86
14	A₂	281	271	0.00	0.63	0.75	0.86
15	B₁	3166	3049	6.23	130.90	0.75	0.86
16	B₁	1555	1498	12.90	0.01	0.75	0.86
17	B₁	1180	1137	120.20	2.36	0.75	0.86
18	B₁	645	622	109.79	16.19	0.75	0.86
19	B₁	357	344	3.03	2.45	0.75	0.86
20	B₁	308	297	0.02	0.00	0.75	0.86
21	B₂	3186	3070	1.79	36.63	0.75	0.86
22	B₂	3082	2969	0.53	2.70	0.75	0.86
23	B₂	1528	1472	8.50	0.10	0.75	0.86
24	B₂	1462	1409	36.43	8.24	0.75	0.86
25	B₂	1252	1206	20.84	1.06	0.75	0.86
26	B₂	995	959	0.22	0.63	0.75	0.86
27	B₂	378	364	4.52	2.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.381
Cl2	1.509	0.000	-0.730
Cl3	-1.509	0.000	-0.730
C4	0.000	1.274	1.185
C5	0.000	-1.274	1.185
H6	0.000	2.146	0.527
H7	0.000	-2.146	0.527
H8	-0.894	1.302	1.817
H9	0.894	1.302	1.817
H10	0.894	-1.302	1.817
H11	-0.894	-1.302	1.817

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8741	1.8741	1.5067	1.5067	2.1507	2.1507	2.1345	2.1345	2.1345	2.1345
Cl2	1.8741		3.0184	2.7513	2.7513	2.9090	2.9090	3.7361	2.9261	2.9261	3.7361
Cl3	1.8741	3.0184		2.7513	2.7513	2.9090	2.9090	2.9261	3.7361	3.7361	2.9261
C4	1.5067	2.7513	2.7513		2.5484	1.0922	3.4827	1.0951	1.0951	2.7989	2.7989
C5	1.5067	2.7513	2.7513	2.5484		3.4827	1.0922	2.7989	2.7989	1.0951	1.0951
H6	2.1507	2.9090	2.9090	1.0922	3.4827		4.2915	1.7822	1.7822	3.7879	3.7879
H7	2.1507	2.9090	2.9090	3.4827	1.0922	4.2915		3.7879	3.7879	1.7822	1.7822
H8	2.1345	3.7361	2.9261	1.0951	2.7989	1.7822	3.7879		1.7876	3.1580	2.6033
H9	2.1345	2.9261	3.7361	1.0951	2.7989	1.7822	3.7879	1.7876		2.6033	3.1580
H10	2.1345	2.9261	3.7361	2.7989	1.0951	3.7879	1.7822	3.1580	2.6033		1.7876
H11	2.1345	3.7361	2.9261	2.7989	1.0951	3.7879	1.7822	2.6033	3.1580	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.684	C1	C4	H8	109.224
C1	C4	H9	109.224	C1	C5	H7	110.684
C1	C5	H10	109.224	C1	C5	H11	109.224
Cl2	C1	Cl3	107.277	Cl2	C1	C4	108.447
Cl2	C1	C5	108.447	Cl3	C1	C4	108.447
Cl3	C1	C5	108.447	C4	C1	C5	115.489
H6	C4	H8	109.141	H6	C4	H9	109.141
H7	C5	H10	109.141	H7	C5	H11	109.141
H8	C4	H9	109.410	H10	C5	H11	109.410

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

using model chemistry: HSEh1PBE/3-21G

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	-0.501
2	Cl	0.050
3	Cl	0.050
4	C	-0.567
5	C	-0.567
6	H	0.266
7	H	0.266
8	H	0.251
9	H	0.251
10	H	0.251
11	H	0.251

<r²>	193.990
(<r²>)^1/2	13.928

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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