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	hartrees
Energy at 0K	-1037.879199
Energy at 298.15K
HF Energy	-1037.879199
Nuclear repulsion energy	293.331231

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	3079	3058	6.57	75.77	0.71	0.83
2	A₁	2983	2962	11.55	301.20	0.00	0.01
3	A₁	1433	1423	3.27	10.53	0.73	0.85
4	A₁	1364	1355	7.09	1.42	0.25	0.40
5	A₁	1135	1127	37.88	1.76	0.39	0.56
6	A₁	893	886	11.00	4.93	0.72	0.84
7	A₁	541	538	16.36	14.95	0.02	0.05
8	A₁	350	347	1.21	2.77	0.33	0.49
9	A₁	241	240	1.07	4.15	0.63	0.77
10	A₂	3051	3029	0.00	18.14	0.75	0.86
11	A₂	1423	1413	0.00	13.82	0.75	0.86
12	A₂	983	976	0.00	0.40	0.75	0.86
13	A₂	271	269	0.00	1.85	0.75	0.86
14	A₂	254	252	0.00	0.01	0.75	0.86
15	B₁	3056	3035	18.58	133.75	0.75	0.86
16	B₁	1445	1435	5.06	0.19	0.75	0.86
17	B₁	1088	1081	77.72	3.20	0.75	0.86
18	B₁	603	599	96.37	9.77	0.75	0.86
19	B₁	346	344	4.92	1.90	0.75	0.86
20	B₁	283	281	0.00	0.01	0.75	0.86
21	B₂	3078	3057	4.07	37.99	0.75	0.86
22	B₂	2978	2958	3.73	5.70	0.75	0.86
23	B₂	1417	1408	3.88	0.09	0.75	0.86
24	B₂	1349	1340	19.21	2.11	0.75	0.86
25	B₂	1178	1169	9.71	0.38	0.75	0.86
26	B₂	917	910	0.05	0.60	0.75	0.86
27	B₂	375	373	2.91	1.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.351
Cl2	1.475	0.000	-0.721
Cl3	-1.475	0.000	-0.721
C4	0.000	1.274	1.175
C5	0.000	-1.274	1.175
H6	0.000	2.158	0.528
H7	0.000	-2.158	0.528
H8	-0.895	1.298	1.812
H9	0.895	1.298	1.812
H10	0.895	-1.298	1.812
H11	-0.895	-1.298	1.812

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8233	1.8233	1.5173	1.5173	2.1648	2.1648	2.1494	2.1494	2.1494	2.1494
Cl2	1.8233		2.9504	2.7189	2.7189	2.8965	2.8965	3.7033	2.9043	2.9043	3.7033
Cl3	1.8233	2.9504		2.7189	2.7189	2.8965	2.8965	2.9043	3.7033	3.7033	2.9043
C4	1.5173	2.7189	2.7189		2.5481	1.0953	3.4921	1.0984	1.0984	2.7970	2.7970
C5	1.5173	2.7189	2.7189	2.5481		3.4921	1.0953	2.7970	2.7970	1.0984	1.0984
H6	2.1648	2.8965	2.8965	1.0953	3.4921		4.3152	1.7854	1.7854	3.7937	3.7937
H7	2.1648	2.8965	2.8965	3.4921	1.0953	4.3152		3.7937	3.7937	1.7854	1.7854
H8	2.1494	3.7033	2.9043	1.0984	2.7970	1.7854	3.7937		1.7894	3.1535	2.5966
H9	2.1494	2.9043	3.7033	1.0984	2.7970	1.7854	3.7937	1.7894		2.5966	3.1535
H10	2.1494	2.9043	3.7033	2.7970	1.0984	3.7937	1.7854	3.1535	2.5966		1.7894
H11	2.1494	3.7033	2.9043	2.7970	1.0984	3.7937	1.7854	2.5966	3.1535	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.881	C1	C4	H8	109.474
C1	C4	H9	109.474	C1	C5	H7	110.881
C1	C5	H10	109.474	C1	C5	H11	109.474
Cl2	C1	Cl3	108.016	Cl2	C1	C4	108.612
Cl2	C1	C5	108.612	Cl3	C1	C4	108.612
Cl3	C1	C5	108.612	C4	C1	C5	114.212
H6	C4	H8	108.951	H6	C4	H9	108.951
H7	C5	H10	108.951	H7	C5	H11	108.951
H8	C4	H9	109.081	H10	C5	H11	109.081

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.038
2	Cl	-0.122
3	Cl	-0.122
4	C	-0.233
5	C	-0.233
6	H	0.122
7	H	0.122
8	H	0.107
9	H	0.107
10	H	0.107
11	H	0.107

<r²>	189.369
(<r²>)^1/2	13.761

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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