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	hartrees
Energy at 0K	-1038.049415
Energy at 298.15K
HF Energy	-1037.752069
Nuclear repulsion energy	294.873451

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	3165	3036	7.45	69.32	0.72	0.84
2	A₁	3068	2943	12.14	271.87	0.00	0.01
3	A₁	1502	1441	3.61	10.20	0.74	0.85
4	A₁	1431	1373	4.95	0.46	0.46	0.63
5	A₁	1190	1141	32.64	1.75	0.48	0.65
6	A₁	929	892	10.04	5.98	0.69	0.82
7	A₁	562	539	15.13	14.76	0.03	0.05
8	A₁	363	349	0.83	2.48	0.33	0.50
9	A₁	253	243	1.02	3.67	0.64	0.78
10	A₂	3138	3011	0.00	13.53	0.75	0.86
11	A₂	1491	1431	0.00	12.49	0.75	0.86
12	A₂	1033	991	0.00	0.52	0.75	0.86
13	A₂	283	271	0.00	1.64	0.75	0.86
14	A₂	265	254	0.00	0.01	0.75	0.86
15	B₁	3144	3017	19.54	121.13	0.75	0.86
16	B₁	1512	1451	5.01	0.07	0.75	0.86
17	B₁	1144	1098	75.76	3.46	0.75	0.86
18	B₁	655	628	90.82	11.55	0.75	0.86
19	B₁	360	345	3.39	1.79	0.75	0.86
20	B₁	300	288	0.00	0.01	0.75	0.86
21	B₂	3163	3035	4.63	34.87	0.75	0.86
22	B₂	3064	2939	4.27	2.38	0.75	0.86
23	B₂	1487	1427	3.94	0.04	0.75	0.86
24	B₂	1415	1358	13.77	0.93	0.75	0.86
25	B₂	1221	1171	6.26	1.01	0.75	0.86
26	B₂	959	920	0.01	1.04	0.75	0.86
27	B₂	389	374	2.81	1.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.345
Cl2	1.466	0.000	-0.718
Cl3	-1.466	0.000	-0.718
C4	0.000	1.268	1.173
C5	0.000	-1.268	1.173
H6	0.000	2.146	0.533
H7	0.000	-2.146	0.533
H8	-0.887	1.288	1.803
H9	0.887	1.288	1.803
H10	0.887	-1.288	1.803
H11	-0.887	-1.288	1.803

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8110	1.8110	1.5147	1.5147	2.1538	2.1538	2.1385	2.1385	2.1385	2.1385
Cl2	1.8110		2.9326	2.7083	2.7083	2.8844	2.8844	3.6818	2.8899	2.8899	3.6818
Cl3	1.8110	2.9326		2.7083	2.7083	2.8844	2.8844	2.8899	3.6818	3.6818	2.8899
C4	1.5147	2.7083	2.7083		2.5364	1.0858	3.4731	1.0886	1.0886	2.7783	2.7783
C5	1.5147	2.7083	2.7083	2.5364		3.4731	1.0858	2.7783	2.7783	1.0886	1.0886
H6	2.1538	2.8844	2.8844	1.0858	3.4731		4.2911	1.7707	1.7707	3.7669	3.7669
H7	2.1538	2.8844	2.8844	3.4731	1.0858	4.2911		3.7669	3.7669	1.7707	1.7707
H8	2.1385	3.6818	2.8899	1.0886	2.7783	1.7707	3.7669		1.7747	3.1282	2.5760
H9	2.1385	2.8899	3.6818	1.0886	2.7783	1.7707	3.7669	1.7747		2.5760	3.1282
H10	2.1385	2.8899	3.6818	2.7783	1.0886	3.7669	1.7707	3.1282	2.5760		1.7747
H11	2.1385	3.6818	2.8899	2.7783	1.0886	3.7669	1.7707	2.5760	3.1282	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.761	C1	C4	H8	109.379
C1	C4	H9	109.379	C1	C5	H7	110.761
C1	C5	H10	109.379	C1	C5	H11	109.379
Cl2	C1	Cl3	108.122	Cl2	C1	C4	108.719
Cl2	C1	C5	108.719	Cl3	C1	C4	108.719
Cl3	C1	C5	108.719	C4	C1	C5	113.706
H6	C4	H8	109.047	H6	C4	H9	109.047
H7	C5	H10	109.047	H7	C5	H11	109.047
H8	C4	H9	109.205	H10	C5	H11	109.205

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.087
2	Cl	-0.135
3	Cl	-0.135
4	C	-0.278
5	C	-0.278
6	H	0.134
7	H	0.134
8	H	0.118
9	H	0.118
10	H	0.118
11	H	0.118

<r²>	187.867
(<r²>)^1/2	13.706

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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