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	hartrees
Energy at 0K	-1037.768422
Energy at 298.15K
HF Energy	-1037.768422
Nuclear repulsion energy	292.217139

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	3108	3066	5.47	78.65	0.73	0.84
2	A₁	3002	2961	9.78	243.07	0.01	0.01
3	A₁	1450	1431	1.65	24.92	0.75	0.85
4	A₁	1379	1360	6.75	5.00	0.25	0.39
5	A₁	1144	1129	42.75	1.21	0.02	0.05
6	A₁	900	888	11.57	6.69	0.73	0.85
7	A₁	544	536	19.98	14.67	0.04	0.07
8	A₁	355	351	1.35	2.87	0.31	0.48
9	A₁	247	243	1.27	4.72	0.63	0.77
10	A₂	3080	3038	0.00	14.93	0.75	0.86
11	A₂	1439	1419	0.00	27.68	0.75	0.86
12	A₂	991	977	0.00	2.73	0.75	0.86
13	A₂	277	273	0.00	1.28	0.75	0.86
14	A₂	267	263	0.00	0.22	0.75	0.86
15	B₁	3085	3043	16.38	135.75	0.75	0.86
16	B₁	1462	1442	6.17	0.09	0.75	0.86
17	B₁	1101	1085	91.50	0.58	0.75	0.86
18	B₁	610	602	112.08	11.36	0.75	0.86
19	B₁	352	347	5.28	1.84	0.75	0.86
20	B₁	299	295	0.00	0.00	0.75	0.86
21	B₂	3107	3065	3.82	39.16	0.75	0.86
22	B₂	2998	2957	3.36	2.90	0.75	0.86
23	B₂	1434	1415	4.02	0.14	0.75	0.86
24	B₂	1363	1345	17.10	7.73	0.75	0.86
25	B₂	1188	1172	12.53	0.01	0.75	0.86
26	B₂	923	910	0.01	1.40	0.75	0.86
27	B₂	380	374	4.01	1.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.349
Cl2	1.483	0.000	-0.723
Cl3	-1.483	0.000	-0.723
C4	0.000	1.278	1.178
C5	0.000	-1.278	1.178
H6	0.000	2.166	0.532
H7	0.000	-2.166	0.532
H8	-0.897	1.299	1.817
H9	0.897	1.299	1.817
H10	0.897	-1.299	1.817
H11	-0.897	-1.299	1.817

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8298	1.8298	1.5230	1.5230	2.1739	2.1739	2.1560	2.1560	2.1560	2.1560
Cl2	1.8298		2.9666	2.7285	2.7285	2.9098	2.9098	3.7153	2.9125	2.9125	3.7153
Cl3	1.8298	2.9666		2.7285	2.7285	2.9098	2.9098	2.9125	3.7153	3.7153	2.9125
C4	1.5230	2.7285	2.7285		2.5551	1.0985	3.5038	1.1015	1.1015	2.8024	2.8024
C5	1.5230	2.7285	2.7285	2.5551		3.5038	1.0985	2.8024	2.8024	1.1015	1.1015
H6	2.1739	2.9098	2.9098	1.0985	3.5038		4.3324	1.7907	1.7907	3.8034	3.8034
H7	2.1739	2.9098	2.9098	3.5038	1.0985	4.3324		3.8034	3.8034	1.7907	1.7907
H8	2.1560	3.7153	2.9125	1.1015	2.8024	1.7907	3.8034		1.7937	3.1577	2.5988
H9	2.1560	2.9125	3.7153	1.1015	2.8024	1.7907	3.8034	1.7937		2.5988	3.1577
H10	2.1560	2.9125	3.7153	2.8024	1.1015	3.8034	1.7907	3.1577	2.5988		1.7937
H11	2.1560	3.7153	2.9125	2.8024	1.1015	3.8034	1.7907	2.5988	3.1577	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.010	C1	C4	H8	109.422
C1	C4	H9	109.422	C1	C5	H7	111.010
C1	C5	H10	109.422	C1	C5	H11	109.422
Cl2	C1	Cl3	108.311	Cl2	C1	C4	108.590
Cl2	C1	C5	108.590	Cl3	C1	C4	108.590
Cl3	C1	C5	108.590	C4	C1	C5	114.032
H6	C4	H8	108.967	H6	C4	H9	108.967
H7	C5	H10	108.967	H7	C5	H11	108.967
H8	C4	H9	109.021	H10	C5	H11	109.021

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

using model chemistry: PBEPBEultrafine/6-31G**

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	-0.242
2	Cl	-0.018
3	Cl	-0.018
4	C	-0.323
5	C	-0.323
6	H	0.163
7	H	0.163
8	H	0.149
9	H	0.149
10	H	0.149
11	H	0.149

<r²>	190.391
(<r²>)^1/2	13.798

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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