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	hartrees
Energy at 0K	-50.429379
Energy at 298.15K
HF Energy	-50.429379
Nuclear repulsion energy	99.698166

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	3136	3040	14.35	78.76	0.72	0.83
2	A₁	3038	2945	19.40	274.47	0.01	0.01
3	A₁	1496	1450	2.78	16.32	0.74	0.85
4	A₁	1430	1386	3.86	0.98	0.33	0.50
5	A₁	1175	1139	37.54	1.65	0.38	0.55
6	A₁	907	879	12.92	7.82	0.75	0.85
7	A₁	544	528	19.26	16.80	0.03	0.06
8	A₁	354	343	1.03	3.05	0.36	0.53
9	A₁	245	237	1.03	4.76	0.63	0.77
10	A₂	3105	3010	0.00	16.13	0.75	0.86
11	A₂	1487	1441	0.00	19.25	0.75	0.86
12	A₂	1024	993	0.00	2.02	0.75	0.86
13	A₂	275	267	0.00	1.48	0.75	0.86
14	A₂	262	254	0.00	0.05	0.75	0.86
15	B₁	3112	3017	36.28	140.95	0.75	0.86
16	B₁	1509	1462	5.36	0.05	0.75	0.86
17	B₁	1133	1098	83.57	2.60	0.75	0.86
18	B₁	634	614	115.88	14.75	0.75	0.86
19	B₁	352	341	4.11	2.13	0.75	0.86
20	B₁	296	287	0.00	0.01	0.75	0.86
21	B₂	3135	3039	10.39	41.67	0.75	0.86
22	B₂	3032	2939	7.18	2.82	0.75	0.86
23	B₂	1482	1436	4.20	0.07	0.75	0.86
24	B₂	1413	1369	11.44	2.25	0.75	0.86
25	B₂	1203	1166	7.53	0.59	0.75	0.86
26	B₂	944	915	0.12	1.78	0.75	0.86
27	B₂	378	366	3.86	1.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.352
Cl2	1.491	0.000	-0.726
Cl3	-1.491	0.000	-0.726
C4	0.000	1.286	1.185
C5	0.000	-1.286	1.185
H6	0.000	2.169	0.540
H7	0.000	-2.169	0.540
H8	-0.893	1.310	1.821
H9	0.893	1.310	1.821
H10	0.893	-1.310	1.821
H11	-0.893	-1.310	1.821

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8403	1.8403	1.5328	1.5328	2.1772	2.1772	2.1614	2.1614	2.1614	2.1614
Cl2	1.8403		2.9830	2.7446	2.7446	2.9210	2.9210	3.7270	2.9260	2.9260	3.7270
Cl3	1.8403	2.9830		2.7446	2.7446	2.9210	2.9210	2.9260	3.7270	3.7270	2.9260
C4	1.5328	2.7446	2.7446		2.5729	1.0933	3.5152	1.0965	1.0965	2.8183	2.8183
C5	1.5328	2.7446	2.7446	2.5729		3.5152	1.0933	2.8183	2.8183	1.0965	1.0965
H6	2.1772	2.9210	2.9210	1.0933	3.5152		4.3380	1.7824	1.7824	3.8134	3.8134
H7	2.1772	2.9210	2.9210	3.5152	1.0933	4.3380		3.8134	3.8134	1.7824	1.7824
H8	2.1614	3.7270	2.9260	1.0965	2.8183	1.7824	3.8134		1.7864	3.1709	2.6199
H9	2.1614	2.9260	3.7270	1.0965	2.8183	1.7824	3.8134	1.7864		2.6199	3.1709
H10	2.1614	2.9260	3.7270	2.8183	1.0965	3.8134	1.7824	3.1709	2.6199		1.7864
H11	2.1614	3.7270	2.9260	2.8183	1.0965	3.8134	1.7824	2.6199	3.1709	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.890	C1	C4	H8	109.461
C1	C4	H9	109.461	C1	C5	H7	110.890
C1	C5	H10	109.461	C1	C5	H11	109.461
Cl2	C1	Cl3	108.282	Cl2	C1	C4	108.572
Cl2	C1	C5	108.572	Cl3	C1	C4	108.572
Cl3	C1	C5	108.572	C4	C1	C5	114.128
H6	C4	H8	108.958	H6	C4	H9	108.958
H7	C5	H10	108.958	H7	C5	H11	108.958
H8	C4	H9	109.084	H10	C5	H11	109.084

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

using model chemistry: B3LYP/CEP-121G*

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	0.085
2	Cl	-0.092
3	Cl	-0.092
4	C	-0.523
5	C	-0.523
6	H	0.206
7	H	0.206
8	H	0.183
9	H	0.183
10	H	0.183
11	H	0.183

<r²>	124.026
(<r²>)^1/2	11.137

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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