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	hartrees
Energy at 0K	-1038.007559
Energy at 298.15K
HF Energy	-1038.007559
Nuclear repulsion energy	296.554294

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	3158	3158	6.38	65.92	0.72	0.84
2	A₁	3058	3058	10.78	290.95	0.00	0.01
3	A₁	1483	1483	4.92	7.59	0.74	0.85
4	A₁	1415	1415	7.83	0.79	0.21	0.34
5	A₁	1180	1180	34.47	3.39	0.43	0.60
6	A₁	935	935	8.20	5.49	0.65	0.79
7	A₁	573	573	14.53	18.99	0.02	0.03
8	A₁	365	365	0.81	2.14	0.25	0.40
9	A₁	257	257	1.14	2.31	0.66	0.80
10	A₂	3132	3132	0.00	14.02	0.75	0.86
11	A₂	1471	1471	0.00	8.67	0.75	0.86
12	A₂	1020	1020	0.00	0.09	0.75	0.86
13	A₂	284	284	0.00	1.19	0.75	0.86
14	A₂	269	269	0.00	0.05	0.75	0.86
15	B₁	3137	3137	16.32	112.66	0.75	0.86
16	B₁	1494	1494	6.45	0.08	0.75	0.86
17	B₁	1132	1132	82.47	3.81	0.75	0.86
18	B₁	667	667	89.44	9.47	0.75	0.86
19	B₁	362	362	3.41	1.20	0.75	0.86
20	B₁	301	301	0.00	0.00	0.75	0.86
21	B₂	3156	3156	3.55	30.03	0.75	0.86
22	B₂	3054	3054	3.58	4.69	0.75	0.86
23	B₂	1467	1467	4.36	0.06	0.75	0.86
24	B₂	1399	1399	19.69	0.32	0.75	0.86
25	B₂	1221	1221	5.11	2.24	0.75	0.86
26	B₂	950	950	0.01	0.80	0.75	0.86
27	B₂	392	392	2.41	0.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.339
Cl2	1.453	0.000	-0.714
Cl3	-1.453	0.000	-0.714
C4	0.000	1.264	1.167
C5	0.000	-1.264	1.167
H6	0.000	2.144	0.528
H7	0.000	-2.144	0.528
H8	-0.889	1.284	1.799
H9	0.889	1.284	1.799
H10	0.889	-1.284	1.799
H11	-0.889	-1.284	1.799

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.7952	1.7952	1.5105	1.5105	2.1526	2.1526	2.1377	2.1377	2.1377	2.1377
Cl2	1.7952		2.9067	2.6923	2.6923	2.8730	2.8730	3.6677	2.8786	2.8786	3.6677
Cl3	1.7952	2.9067		2.6923	2.6923	2.8730	2.8730	2.8786	3.6677	3.6677	2.8786
C4	1.5105	2.6923	2.6923		2.5271	1.0880	3.4672	1.0908	1.0908	2.7712	2.7712
C5	1.5105	2.6923	2.6923	2.5271		3.4672	1.0880	2.7712	2.7712	1.0908	1.0908
H6	2.1526	2.8730	2.8730	1.0880	3.4672		4.2885	1.7735	1.7735	3.7628	3.7628
H7	2.1526	2.8730	2.8730	3.4672	1.0880	4.2885		3.7628	3.7628	1.7735	1.7735
H8	2.1377	3.6677	2.8786	1.0908	2.7712	1.7735	3.7628		1.7772	3.1231	2.5682
H9	2.1377	2.8786	3.6677	1.0908	2.7712	1.7735	3.7628	1.7772		2.5682	3.1231
H10	2.1377	2.8786	3.6677	2.7712	1.0908	3.7628	1.7735	3.1231	2.5682		1.7772
H11	2.1377	3.6677	2.8786	2.7712	1.0908	3.7628	1.7735	2.5682	3.1231	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.820	C1	C4	H8	109.472
C1	C4	H9	109.472	C1	C5	H7	110.820
C1	C5	H10	109.472	C1	C5	H11	109.472
Cl2	C1	Cl3	108.110	Cl2	C1	C4	108.762
Cl2	C1	C5	108.762	Cl3	C1	C4	108.762
Cl3	C1	C5	108.762	C4	C1	C5	113.550
H6	C4	H8	108.970	H6	C4	H9	108.970
H7	C5	H10	108.970	H7	C5	H11	108.970
H8	C4	H9	109.109	H10	C5	H11	109.109

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-0.083
2	Cl	-0.298
3	Cl	-0.298
4	C	-0.110
5	C	-0.110
6	H	0.147
7	H	0.147
8	H	0.152
9	H	0.152
10	H	0.152
11	H	0.152

<r²>	185.846
(<r²>)^1/2	13.633

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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