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	hartrees
Energy at 0K	-1033.093748
Energy at 298.15K
HF Energy	-1033.093748
Nuclear repulsion energy	293.909979

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	3184	3057	3.08	68.89	0.74	0.85
2	A₁	3086	2962	5.77	192.94	0.01	0.01
3	A₁	1548	1486	5.04	30.81	0.75	0.86
4	A₁	1474	1415	14.06	3.58	0.39	0.56
5	A₁	1221	1172	41.13	1.19	0.05	0.09
6	A₁	930	893	9.76	7.15	0.74	0.85
7	A₁	560	538	17.70	15.31	0.04	0.08
8	A₁	373	358	1.27	2.46	0.33	0.50
9	A₁	259	249	1.31	4.67	0.64	0.78
10	A₂	3162	3035	0.00	10.02	0.75	0.86
11	A₂	1535	1474	0.00	32.07	0.75	0.86
12	A₂	1071	1028	0.00	2.85	0.75	0.86
13	A₂	294	282	0.00	1.41	0.75	0.86
14	A₂	281	270	0.00	0.15	0.75	0.86
15	B₁	3168	3041	9.53	119.29	0.75	0.86
16	B₁	1558	1496	12.88	0.04	0.75	0.86
17	B₁	1182	1135	99.76	0.83	0.75	0.86
18	B₁	647	621	102.81	13.58	0.75	0.86
19	B₁	367	353	3.07	1.67	0.75	0.86
20	B₁	311	299	0.01	0.00	0.75	0.86
21	B₂	3183	3056	2.76	34.37	0.75	0.86
22	B₂	3082	2958	1.65	0.91	0.75	0.86
23	B₂	1531	1470	8.83	0.02	0.75	0.86
24	B₂	1458	1400	31.32	6.86	0.75	0.86
25	B₂	1225	1176	11.73	0.07	0.75	0.86
26	B₂	986	947	0.25	1.49	0.75	0.86
27	B₂	394	378	2.99	1.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.341
Cl2	1.472	0.000	-0.721
Cl3	-1.472	0.000	-0.721
C4	0.000	1.268	1.179
C5	0.000	-1.268	1.179
H6	0.000	2.152	0.536
H7	0.000	-2.152	0.536
H8	-0.894	1.282	1.811
H9	0.894	1.282	1.811
H10	0.894	-1.282	1.811
H11	-0.894	-1.282	1.811

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8151	1.8151	1.5202	1.5202	2.1608	2.1608	2.1458	2.1458	2.1458	2.1458
Cl2	1.8151		2.9446	2.7175	2.7175	2.8946	2.8946	3.6949	2.8963	2.8963	3.6949
Cl3	1.8151	2.9446		2.7175	2.7175	2.8946	2.8946	2.8963	3.6949	3.6949	2.8963
C4	1.5202	2.7175	2.7175		2.5368	1.0925	3.4802	1.0948	1.0948	2.7758	2.7758
C5	1.5202	2.7175	2.7175	2.5368		3.4802	1.0925	2.7758	2.7758	1.0948	1.0948
H6	2.1608	2.8946	2.8946	1.0925	3.4802		4.3040	1.7832	1.7832	3.7708	3.7708
H7	2.1608	2.8946	2.8946	3.4802	1.0925	4.3040		3.7708	3.7708	1.7832	1.7832
H8	2.1458	3.6949	2.8963	1.0948	2.7758	1.7832	3.7708		1.7876	3.1264	2.5649
H9	2.1458	2.8963	3.6949	1.0948	2.7758	1.7832	3.7708	1.7876		2.5649	3.1264
H10	2.1458	2.8963	3.6949	2.7758	1.0948	3.7708	1.7832	3.1264	2.5649		1.7876
H11	2.1458	3.6949	2.8963	2.7758	1.0948	3.7708	1.7832	2.5649	3.1264	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.527	C1	C4	H8	109.205
C1	C4	H9	109.205	C1	C5	H7	110.527
C1	C5	H10	109.205	C1	C5	H11	109.205
Cl2	C1	Cl3	108.412	Cl2	C1	C4	108.807
Cl2	C1	C5	108.807	Cl3	C1	C4	108.807
Cl3	C1	C5	108.807	C4	C1	C5	113.099
H6	C4	H8	109.219	H6	C4	H9	109.219
H7	C5	H10	109.219	H7	C5	H11	109.219
H8	C4	H9	109.451	H10	C5	H11	109.451

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	-0.364
2	Cl	0.018
3	Cl	0.018
4	C	-0.585
5	C	-0.585
6	H	0.259
7	H	0.259
8	H	0.245
9	H	0.245
10	H	0.245
11	H	0.245

<r²>	188.734
(<r²>)^1/2	13.738

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-)