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	hartrees
Energy at 0K	-1037.921309
Energy at 298.15K
HF Energy	-1037.921309
Nuclear repulsion energy	294.980259

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	3182	3060	6.07	66.05	0.73	0.84
2	A₁	3069	2952	11.19	309.49	0.00	0.01
3	A₁	1460	1404	3.36	7.49	0.73	0.84
4	A₁	1397	1343	9.18	1.17	0.21	0.34
5	A₁	1173	1128	37.61	3.96	0.44	0.61
6	A₁	939	903	7.54	5.63	0.65	0.79
7	A₁	575	553	15.75	20.34	0.02	0.04
8	A₁	368	354	0.93	2.32	0.23	0.38
9	A₁	256	246	1.20	2.50	0.64	0.78
10	A₂	3154	3033	0.00	14.40	0.75	0.86
11	A₂	1448	1392	0.00	8.83	0.75	0.86
12	A₂	1007	968	0.00	0.14	0.75	0.86
13	A₂	285	274	0.00	1.22	0.75	0.86
14	A₂	264	253	0.00	0.01	0.75	0.86
15	B₁	3160	3038	15.84	113.66	0.75	0.86
16	B₁	1472	1416	5.46	0.10	0.75	0.86
17	B₁	1120	1077	86.33	4.57	0.75	0.86
18	B₁	665	640	92.03	10.62	0.75	0.86
19	B₁	364	350	3.69	1.33	0.75	0.86
20	B₁	299	287	0.01	0.00	0.75	0.86
21	B₂	3181	3059	3.37	30.52	0.75	0.86
22	B₂	3065	2947	3.33	4.50	0.75	0.86
23	B₂	1444	1388	3.28	0.06	0.75	0.86
24	B₂	1385	1332	22.13	0.26	0.75	0.86
25	B₂	1229	1182	4.58	2.02	0.75	0.86
26	B₂	945	909	0.03	0.70	0.75	0.86
27	B₂	393	378	2.72	0.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.348
Cl2	1.462	0.000	-0.718
Cl3	-1.462	0.000	-0.718
C4	0.000	1.270	1.171
C5	0.000	-1.270	1.171
H6	0.000	2.153	0.524
H7	0.000	-2.153	0.524
H8	-0.895	1.290	1.807
H9	0.895	1.290	1.807
H10	0.895	-1.290	1.807
H11	-0.895	-1.290	1.807

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8091	1.8091	1.5134	1.5134	2.1597	2.1597	2.1433	2.1433	2.1433	2.1433
Cl2	1.8091		2.9234	2.7054	2.7054	2.8833	2.8833	3.6869	2.8916	2.8916	3.6869
Cl3	1.8091	2.9234		2.7054	2.7054	2.8833	2.8833	2.8916	3.6869	3.6869	2.8916
C4	1.5134	2.7054	2.7054		2.5392	1.0947	3.4828	1.0976	1.0976	2.7852	2.7852
C5	1.5134	2.7054	2.7054	2.5392		3.4828	1.0947	2.7852	2.7852	1.0976	1.0976
H6	2.1597	2.8833	2.8833	1.0947	3.4828		4.3050	1.7858	1.7858	3.7813	3.7813
H7	2.1597	2.8833	2.8833	3.4828	1.0947	4.3050		3.7813	3.7813	1.7858	1.7858
H8	2.1433	3.6869	2.8916	1.0976	2.7852	1.7858	3.7813		1.7895	3.1403	2.5805
H9	2.1433	2.8916	3.6869	1.0976	2.7852	1.7858	3.7813	1.7895		2.5805	3.1403
H10	2.1433	2.8916	3.6869	2.7852	1.0976	3.7813	1.7858	3.1403	2.5805		1.7895
H11	2.1433	3.6869	2.8916	2.7852	1.0976	3.7813	1.7858	2.5805	3.1403	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.785	C1	C4	H8	109.318
C1	C4	H9	109.318	C1	C5	H7	110.785
C1	C5	H10	109.318	C1	C5	H11	109.318
Cl2	C1	Cl3	107.796	Cl2	C1	C4	108.704
Cl2	C1	C5	108.704	Cl3	C1	C4	108.704
Cl3	C1	C5	108.704	C4	C1	C5	114.056
H6	C4	H8	109.090	H6	C4	H9	109.090
H7	C5	H10	109.090	H7	C5	H11	109.090
H8	C4	H9	109.216	H10	C5	H11	109.216

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-1.552
2	Cl	-0.085
3	Cl	-0.085
4	C	1.052
5	C	1.052
6	H	-0.081
7	H	-0.081
8	H	-0.055
9	H	-0.055
10	H	-0.055
11	H	-0.055

<r²>	187.520
(<r²>)^1/2	13.694

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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