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	hartrees
Energy at 0K	-1038.350909
Energy at 298.15K
HF Energy	-1038.350909
Nuclear repulsion energy	291.662060

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	3111	3111	9.80	72.02	0.71	0.83
2	A₁	3001	3001	17.52	329.64	0.00	0.01
3	A₁	1437	1437	2.56	7.64	0.72	0.84
4	A₁	1374	1374	5.00	1.66	0.13	0.24
5	A₁	1141	1141	37.06	4.06	0.33	0.49
6	A₁	893	893	12.39	6.08	0.69	0.82
7	A₁	535	535	18.73	22.53	0.02	0.04
8	A₁	361	361	2.03	3.93	0.19	0.32
9	A₁	246	246	0.83	3.16	0.59	0.74
10	A₂	3077	3077	0.00	17.71	0.75	0.86
11	A₂	1428	1428	0.00	9.36	0.75	0.86
12	A₂	991	991	0.00	0.08	0.75	0.86
13	A₂	280	280	0.00	1.37	0.75	0.86
14	A₂	260	260	0.00	0.01	0.75	0.86
15	B₁	3084	3084	25.87	127.11	0.75	0.86
16	B₁	1452	1452	3.83	0.23	0.75	0.86
17	B₁	1091	1091	78.64	4.48	0.75	0.86
18	B₁	582	582	112.72	10.91	0.75	0.86
19	B₁	355	355	8.81	2.32	0.75	0.86
20	B₁	297	297	0.00	0.00	0.75	0.86
21	B₂	3109	3109	6.68	32.47	0.75	0.86
22	B₂	2996	2996	6.06	7.72	0.75	0.86
23	B₂	1422	1422	3.13	0.08	0.75	0.86
24	B₂	1358	1358	14.89	0.70	0.75	0.86
25	B₂	1185	1185	8.48	1.49	0.75	0.86
26	B₂	924	924	0.14	0.62	0.75	0.86
27	B₂	386	386	2.77	1.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.358
Cl2	1.485	0.000	-0.726
Cl3	-1.485	0.000	-0.726
C4	0.000	1.280	1.182
C5	0.000	-1.280	1.182
H6	0.000	2.164	0.531
H7	0.000	-2.164	0.531
H8	-0.898	1.299	1.819
H9	0.898	1.299	1.819
H10	0.898	-1.299	1.819
H11	-0.898	-1.299	1.819

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8386	1.8386	1.5220	1.5220	2.1707	2.1707	2.1509	2.1509	2.1509	2.1509
Cl2	1.8386		2.9709	2.7354	2.7354	2.9100	2.9100	3.7202	2.9164	2.9164	3.7202
Cl3	1.8386	2.9709		2.7354	2.7354	2.9100	2.9100	2.9164	3.7202	3.7202	2.9164
C4	1.5220	2.7354	2.7354		2.5594	1.0976	3.5043	1.1009	1.1009	2.8034	2.8034
C5	1.5220	2.7354	2.7354	2.5594		3.5043	1.0976	2.8034	2.8034	1.1009	1.1009
H6	2.1707	2.9100	2.9100	1.0976	3.5043		4.3275	1.7922	1.7922	3.8015	3.8015
H7	2.1707	2.9100	2.9100	3.5043	1.0976	4.3275		3.8015	3.8015	1.7922	1.7922
H8	2.1509	3.7202	2.9164	1.1009	2.8034	1.7922	3.8015		1.7955	3.1574	2.5972
H9	2.1509	2.9164	3.7202	1.1009	2.8034	1.7922	3.8015	1.7955		2.5972	3.1574
H10	2.1509	2.9164	3.7202	2.8034	1.1009	3.8015	1.7922	3.1574	2.5972		1.7955
H11	2.1509	3.7202	2.9164	2.8034	1.1009	3.8015	1.7922	2.5972	3.1574	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.882	C1	C4	H8	109.123
C1	C4	H9	109.123	C1	C5	H7	110.882
C1	C5	H10	109.123	C1	C5	H11	109.123
Cl2	C1	Cl3	107.783	Cl2	C1	C4	108.602
Cl2	C1	C5	108.602	Cl3	C1	C4	108.602
Cl3	C1	C5	108.602	C4	C1	C5	114.455
H6	C4	H8	109.213	H6	C4	H9	109.213
H7	C5	H10	109.213	H7	C5	H11	109.213
H8	C4	H9	109.263	H10	C5	H11	109.263

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

using model chemistry: B97D3/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	-1.303
2	Cl	-0.122
3	Cl	-0.122
4	C	1.170
5	C	1.170
6	H	-0.152
7	H	-0.152
8	H	-0.122
9	H	-0.122
10	H	-0.122
11	H	-0.122

<r²>	191.370
(<r²>)^1/2	13.834

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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