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	hartrees
Energy at 0K	-1037.776497
Energy at 298.15K
HF Energy	-1037.776497
Nuclear repulsion energy	293.195368

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	3097	3065	5.34	70.93	0.73	0.84
2	A₁	2991	2960	9.68	227.93	0.01	0.01
3	A₁	1433	1418	1.89	20.98	0.75	0.85
4	A₁	1363	1348	5.20	4.19	0.23	0.38
5	A₁	1135	1124	38.46	1.16	0.04	0.08
6	A₁	897	888	10.93	5.68	0.75	0.86
7	A₁	547	542	17.08	15.77	0.03	0.05
8	A₁	350	346	1.05	2.27	0.26	0.42
9	A₁	243	240	1.20	3.51	0.63	0.77
10	A₂	3069	3037	0.00	14.39	0.75	0.86
11	A₂	1422	1407	0.00	22.42	0.75	0.86
12	A₂	982	972	0.00	1.67	0.75	0.86
13	A₂	271	268	0.00	1.30	0.75	0.86
14	A₂	255	253	0.00	0.01	0.75	0.86
15	B₁	3074	3042	15.47	124.95	0.75	0.86
16	B₁	1445	1430	4.47	0.07	0.75	0.86
17	B₁	1090	1078	82.38	0.55	0.75	0.86
18	B₁	619	612	99.70	9.74	0.75	0.86
19	B₁	348	344	4.21	1.31	0.75	0.86
20	B₁	287	284	0.00	0.00	0.75	0.86
21	B₂	3096	3064	3.03	35.02	0.75	0.86
22	B₂	2987	2956	3.56	3.73	0.75	0.86
23	B₂	1417	1402	3.33	0.14	0.75	0.86
24	B₂	1347	1333	14.25	5.17	0.75	0.86
25	B₂	1180	1168	10.14	0.06	0.75	0.86
26	B₂	916	906	0.00	1.40	0.75	0.86
27	B₂	376	372	3.13	1.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.348
Cl2	1.473	0.000	-0.721
Cl3	-1.473	0.000	-0.721
C4	0.000	1.278	1.176
C5	0.000	-1.278	1.176
H6	0.000	2.165	0.528
H7	0.000	-2.165	0.528
H8	-0.897	1.300	1.815
H9	0.897	1.300	1.815
H10	0.897	-1.300	1.815
H11	-0.897	-1.300	1.815

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8202	1.8202	1.5226	1.5226	2.1723	2.1723	2.1558	2.1558	2.1558	2.1558
Cl2	1.8202		2.9466	2.7206	2.7206	2.9013	2.9013	3.7067	2.9074	2.9074	3.7067
Cl3	1.8202	2.9466		2.7206	2.7206	2.9013	2.9013	2.9074	3.7067	3.7067	2.9074
C4	1.5226	2.7206	2.7206		2.5553	1.0983	3.5028	1.1015	1.1015	2.8035	2.8035
C5	1.5226	2.7206	2.7206	2.5553		3.5028	1.0983	2.8035	2.8035	1.1015	1.1015
H6	2.1723	2.9013	2.9013	1.0983	3.5028		4.3295	1.7906	1.7906	3.8035	3.8035
H7	2.1723	2.9013	2.9013	3.5028	1.0983	4.3295		3.8035	3.8035	1.7906	1.7906
H8	2.1558	3.7067	2.9074	1.1015	2.8035	1.7906	3.8035		1.7942	3.1597	2.6009
H9	2.1558	2.9074	3.7067	1.1015	2.8035	1.7906	3.8035	1.7942		2.6009	3.1597
H10	2.1558	2.9074	3.7067	2.8035	1.1015	3.8035	1.7906	3.1597	2.6009		1.7942
H11	2.1558	3.7067	2.9074	2.8035	1.1015	3.8035	1.7906	2.6009	3.1597	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.918	C1	C4	H8	109.434
C1	C4	H9	109.434	C1	C5	H7	110.918
C1	C5	H10	109.434	C1	C5	H11	109.434
Cl2	C1	Cl3	108.078	Cl2	C1	C4	108.626
Cl2	C1	C5	108.626	Cl3	C1	C4	108.626
Cl3	C1	C5	108.626	C4	C1	C5	114.102
H6	C4	H8	108.977	H6	C4	H9	108.977
H7	C5	H10	108.977	H7	C5	H11	108.977
H8	C4	H9	109.072	H10	C5	H11	109.072

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.150
2	Cl	-0.139
3	Cl	-0.139
4	C	-0.405
5	C	-0.405
6	H	0.165
7	H	0.165
8	H	0.152
9	H	0.152
10	H	0.152
11	H	0.152

<r²>	189.103
(<r²>)^1/2	13.751

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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