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	hartrees
Energy at 0K	-50.417676
Energy at 298.15K
HF Energy	-50.417676
Nuclear repulsion energy	99.438119

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	3160	3052	19.60	71.38	0.73	0.84
2	A₁	3064	2959	24.20	286.08	0.01	0.02
3	A₁	1486	1435	1.98	17.69	0.75	0.85
4	A₁	1420	1371	3.77	0.79	0.65	0.79
5	A₁	1170	1130	48.85	1.88	0.20	0.34
6	A₁	913	882	10.00	7.98	0.75	0.86
7	A₁	541	523	19.38	16.61	0.04	0.08
8	A₁	350	338	1.39	4.18	0.44	0.61
9	A₁	244	236	0.92	5.72	0.66	0.80
10	A₂	3132	3025	0.00	11.16	0.75	0.86
11	A₂	1478	1428	0.00	21.05	0.75	0.86
12	A₂	1018	983	0.00	4.13	0.75	0.86
13	A₂	274	265	0.00	1.71	0.75	0.86
14	A₂	265	256	0.00	0.48	0.75	0.86
15	B₁	3139	3031	43.49	134.43	0.75	0.86
16	B₁	1499	1448	6.18	0.03	0.75	0.86
17	B₁	1129	1090	110.41	1.21	0.75	0.86
18	B₁	635	613	120.93	11.42	0.75	0.86
19	B₁	349	337	4.23	3.79	0.75	0.86
20	B₁	297	287	0.01	0.00	0.75	0.86
21	B₂	3157	3049	10.51	47.13	0.75	0.86
22	B₂	3060	2955	8.78	0.62	0.75	0.86
23	B₂	1472	1422	4.01	0.00	0.75	0.86
24	B₂	1406	1357	9.33	2.58	0.75	0.86
25	B₂	1209	1167	9.26	0.42	0.75	0.86
26	B₂	940	907	0.18	1.51	0.75	0.86
27	B₂	375	362	2.86	2.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.350
Cl2	1.492	0.000	-0.728
Cl3	-1.492	0.000	-0.728
C4	0.000	1.290	1.189
C5	0.000	-1.290	1.189
H6	0.000	2.178	0.540
H7	0.000	-2.178	0.540
H8	-0.899	1.309	1.828
H9	0.899	1.309	1.828
H10	0.899	-1.309	1.828
H11	-0.899	-1.309	1.828

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8408	1.8408	1.5388	1.5388	2.1862	2.1862	2.1698	2.1698	2.1698	2.1698
Cl2	1.8408		2.9845	2.7506	2.7506	2.9291	2.9291	3.7372	2.9327	2.9327	3.7372
Cl3	1.8408	2.9845		2.7506	2.7506	2.9291	2.9291	2.9327	3.7372	3.7372	2.9327
C4	1.5388	2.7506	2.7506		2.5793	1.0999	3.5277	1.1031	1.1031	2.8233	2.8233
C5	1.5388	2.7506	2.7506	2.5793		3.5277	1.0999	2.8233	2.8233	1.1031	1.1031
H6	2.1862	2.9291	2.9291	1.0999	3.5277		4.3558	1.7947	1.7947	3.8245	3.8245
H7	2.1862	2.9291	2.9291	3.5277	1.0999	4.3558		3.8245	3.8245	1.7947	1.7947
H8	2.1698	3.7372	2.9327	1.1031	2.8233	1.7947	3.8245		1.7980	3.1764	2.6186
H9	2.1698	2.9327	3.7372	1.1031	2.8233	1.7947	3.8245	1.7980		2.6186	3.1764
H10	2.1698	2.9327	3.7372	2.8233	1.1031	3.8245	1.7947	3.1764	2.6186		1.7980
H11	2.1698	3.7372	2.9327	2.8233	1.1031	3.8245	1.7947	2.6186	3.1764	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.802	C1	C4	H8	109.324
C1	C4	H9	109.324	C1	C5	H7	110.802
C1	C5	H10	109.324	C1	C5	H11	109.324
Cl2	C1	Cl3	108.316	Cl2	C1	C4	108.627
Cl2	C1	C5	108.627	Cl3	C1	C4	108.627
Cl3	C1	C5	108.627	C4	C1	C5	113.884
H6	C4	H8	109.103	H6	C4	H9	109.103
H7	C5	H10	109.103	H7	C5	H11	109.103
H8	C4	H9	109.161	H10	C5	H11	109.161

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

using model chemistry: B3LYP/CEP-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	-0.077
2	Cl	-0.108
3	Cl	-0.108
4	C	-0.393
5	C	-0.393
6	H	0.208
7	H	0.208
8	H	0.166
9	H	0.166
10	H	0.166
11	H	0.166

<r²>	124.200
(<r²>)^1/2	11.145

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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