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	hartrees
Energy at 0K	-1038.399809
Energy at 298.15K
HF Energy	-1038.399809
Nuclear repulsion energy	293.331517

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	3098	3056	9.43	75.84	0.71	0.83
2	A₁	3001	2960	16.29	305.21	0.00	0.01
3	A₁	1460	1440	2.94	9.93	0.74	0.85
4	A₁	1392	1373	4.36	0.91	0.17	0.29
5	A₁	1150	1134	34.28	1.57	0.35	0.52
6	A₁	888	876	13.13	5.68	0.71	0.83
7	A₁	534	527	18.03	15.28	0.03	0.05
8	A₁	357	352	1.75	2.92	0.29	0.45
9	A₁	246	243	0.88	3.84	0.60	0.75
10	A₂	3068	3026	0.00	16.99	0.75	0.86
11	A₂	1450	1430	0.00	11.98	0.75	0.86
12	A₂	1004	991	0.00	0.63	0.75	0.86
13	A₂	279	275	0.00	1.59	0.75	0.86
14	A₂	263	259	0.00	0.03	0.75	0.86
15	B₁	3074	3032	25.18	128.56	0.75	0.86
16	B₁	1472	1452	4.28	0.29	0.75	0.86
17	B₁	1106	1091	72.53	2.86	0.75	0.86
18	B₁	584	576	105.91	10.95	0.75	0.86
19	B₁	352	348	7.58	2.32	0.75	0.86
20	B₁	296	292	0.00	0.01	0.75	0.86
21	B₂	3097	3055	6.99	35.82	0.75	0.86
22	B₂	2996	2955	6.26	5.41	0.75	0.86
23	B₂	1445	1425	3.81	0.15	0.75	0.86
24	B₂	1376	1357	13.22	1.28	0.75	0.86
25	B₂	1180	1164	9.64	0.62	0.75	0.86
26	B₂	929	916	0.22	0.74	0.75	0.86
27	B₂	384	379	2.84	1.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.348
Cl2	1.477	0.000	-0.721
Cl3	-1.477	0.000	-0.721
C4	0.000	1.273	1.176
C5	0.000	-1.273	1.176
H6	0.000	2.154	0.533
H7	0.000	-2.154	0.533
H8	-0.892	1.292	1.810
H9	0.892	1.292	1.810
H10	0.892	-1.292	1.810
H11	-0.892	-1.292	1.810

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8234	1.8234	1.5186	1.5186	2.1623	2.1623	2.1451	2.1451	2.1451	2.1451
Cl2	1.8234		2.9538	2.7206	2.7206	2.8976	2.8976	3.6994	2.9015	2.9015	3.6994
Cl3	1.8234	2.9538		2.7206	2.7206	2.8976	2.8976	2.9015	3.6994	3.6994	2.9015
C4	1.5186	2.7206	2.7206		2.5462	1.0908	3.4873	1.0940	1.0940	2.7890	2.7890
C5	1.5186	2.7206	2.7206	2.5462		3.4873	1.0908	2.7890	2.7890	1.0940	1.0940
H6	2.1623	2.8976	2.8976	1.0908	3.4873		4.3088	1.7797	1.7797	3.7822	3.7822
H7	2.1623	2.8976	2.8976	3.4873	1.0908	4.3088		3.7822	3.7822	1.7797	1.7797
H8	2.1451	3.6994	2.9015	1.0940	2.7890	1.7797	3.7822		1.7831	3.1402	2.5849
H9	2.1451	2.9015	3.6994	1.0940	2.7890	1.7797	3.7822	1.7831		2.5849	3.1402
H10	2.1451	2.9015	3.6994	2.7890	1.0940	3.7822	1.7797	3.1402	2.5849		1.7831
H11	2.1451	3.6994	2.9015	2.7890	1.0940	3.7822	1.7797	2.5849	3.1402	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.859	C1	C4	H8	109.304
C1	C4	H9	109.304	C1	C5	H7	110.859
C1	C5	H10	109.304	C1	C5	H11	109.304
Cl2	C1	Cl3	108.183	Cl2	C1	C4	108.645
Cl2	C1	C5	108.645	Cl3	C1	C4	108.645
Cl3	C1	C5	108.645	C4	C1	C5	113.935
H6	C4	H8	109.093	H6	C4	H9	109.093
H7	C5	H10	109.093	H7	C5	H11	109.093
H8	C4	H9	109.162	H10	C5	H11	109.162

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

using model chemistry: B97D3/Def2TZVPP

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	0.217
2	Cl	-0.154
3	Cl	-0.154
4	C	-0.171
5	C	-0.171
6	H	0.083
7	H	0.083
8	H	0.067
9	H	0.067
10	H	0.067
11	H	0.067

<r²>	189.295
(<r²>)^1/2	13.758

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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