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	hartrees
Energy at 0K	-1038.286847
Energy at 298.15K
HF Energy	-1038.286847
Nuclear repulsion energy	287.072025

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	3179	3058	6.21	80.45	0.72	0.84
2	A₁	3066	2950	13.41	264.26	0.01	0.02
3	A₁	1536	1477	2.40	29.05	0.75	0.86
4	A₁	1473	1417	6.35	4.67	0.30	0.46
5	A₁	1212	1167	50.88	2.55	0.02	0.05
6	A₁	918	883	14.23	8.49	0.69	0.82
7	A₁	519	499	27.32	19.63	0.05	0.09
8	A₁	352	338	1.88	4.14	0.31	0.48
9	A₁	233	225	1.56	6.48	0.65	0.79
10	A₂	3143	3024	0.00	16.04	0.75	0.86
11	A₂	1530	1472	0.00	33.06	0.75	0.86
12	A₂	1052	1012	0.00	3.69	0.75	0.86
13	A₂	270	259	0.00	1.98	0.75	0.86
14	A₂	260	250	0.00	0.07	0.75	0.86
15	B₁	3148	3029	20.00	155.86	0.75	0.86
16	B₁	1548	1490	11.12	0.13	0.75	0.86
17	B₁	1167	1123	107.04	1.86	0.75	0.86
18	B₁	580	558	130.45	16.92	0.75	0.86
19	B₁	348	335	4.50	3.11	0.75	0.86
20	B₁	286	275	0.02	0.00	0.75	0.86
21	B₂	3177	3057	6.21	42.18	0.75	0.86
22	B₂	3062	2946	3.21	4.17	0.75	0.86
23	B₂	1521	1463	7.25	0.11	0.75	0.86
24	B₂	1459	1404	18.99	8.77	0.75	0.86
25	B₂	1246	1199	18.02	0.78	0.75	0.86
26	B₂	981	944	0.00	0.99	0.75	0.86
27	B₂	366	352	5.58	2.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.390
Cl2	1.526	0.000	-0.737
Cl3	-1.526	0.000	-0.737
C4	0.000	1.287	1.194
C5	0.000	-1.287	1.194
H6	0.000	2.159	0.539
H7	0.000	-2.159	0.539
H8	-0.892	1.317	1.828
H9	0.892	1.317	1.828
H10	0.892	-1.317	1.828
H11	-0.892	-1.317	1.828

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8970	1.8970	1.5172	1.5172	2.1645	2.1645	2.1439	2.1439	2.1439	2.1439
Cl2	1.8970		3.0516	2.7772	2.7772	2.9360	2.9360	3.7627	2.9521	2.9521	3.7627
Cl3	1.8970	3.0516		2.7772	2.7772	2.9360	2.9360	2.9521	3.7627	3.7627	2.9521
C4	1.5172	2.7772	2.7772		2.5734	1.0909	3.5077	1.0946	1.0946	2.8240	2.8240
C5	1.5172	2.7772	2.7772	2.5734		3.5077	1.0909	2.8240	2.8240	1.0946	1.0946
H6	2.1645	2.9360	2.9360	1.0909	3.5077		4.3187	1.7793	1.7793	3.8130	3.8130
H7	2.1645	2.9360	2.9360	3.5077	1.0909	4.3187		3.8130	3.8130	1.7793	1.7793
H8	2.1439	3.7627	2.9521	1.0946	2.8240	1.7793	3.8130		1.7838	3.1807	2.6334
H9	2.1439	2.9521	3.7627	1.0946	2.8240	1.7793	3.8130	1.7838		2.6334	3.1807
H10	2.1439	2.9521	3.7627	2.8240	1.0946	3.8130	1.7793	3.1807	2.6334		1.7838
H11	2.1439	3.7627	2.9521	2.8240	1.0946	3.8130	1.7793	2.6334	3.1807	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.125	C1	C4	H8	109.273
C1	C4	H9	109.273	C1	C5	H7	111.125
C1	C5	H10	109.273	C1	C5	H11	109.273
Cl2	C1	Cl3	107.086	Cl2	C1	C4	108.351
Cl2	C1	C5	108.351	Cl3	C1	C4	108.351
Cl3	C1	C5	108.351	C4	C1	C5	116.013
H6	C4	H8	109.004	H6	C4	H9	109.004
H7	C5	H10	109.004	H7	C5	H11	109.004
H8	C4	H9	109.134	H10	C5	H11	109.134

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

using model chemistry: TPSSh/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	-0.389
2	Cl	0.010
3	Cl	0.010
4	C	-0.396
5	C	-0.396
6	H	0.205
7	H	0.205
8	H	0.188
9	H	0.188
10	H	0.188
11	H	0.188

<r²>	196.987
(<r²>)^1/2	14.035

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

using model chemistry: TPSSh/6-31G

States and conformations

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