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	hartrees
Energy at 0K	-1037.882067
Energy at 298.15K
HF Energy	-1037.882067
Nuclear repulsion energy	293.283301

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	3077	3057	5.79	71.13	0.71	0.83
2	A₁	2981	2962	11.58	333.72	0.00	0.01
3	A₁	1432	1423	3.89	7.69	0.72	0.84
4	A₁	1363	1354	7.12	1.68	0.12	0.21
5	A₁	1134	1127	36.32	4.13	0.34	0.51
6	A₁	892	886	10.65	5.23	0.69	0.82
7	A₁	540	537	16.17	21.71	0.02	0.03
8	A₁	350	348	1.21	2.95	0.21	0.35
9	A₁	241	239	1.03	2.78	0.61	0.76
10	A₂	3049	3029	0.00	18.07	0.75	0.86
11	A₂	1422	1413	0.00	9.41	0.75	0.86
12	A₂	984	978	0.00	0.04	0.75	0.86
13	A₂	270	269	0.00	1.30	0.75	0.86
14	A₂	254	252	0.00	0.03	0.75	0.86
15	B₁	3054	3034	16.08	125.65	0.75	0.86
16	B₁	1444	1435	5.40	0.20	0.75	0.86
17	B₁	1088	1081	78.61	4.42	0.75	0.86
18	B₁	601	598	99.08	9.38	0.75	0.86
19	B₁	346	344	5.18	1.55	0.75	0.86
20	B₁	284	282	0.00	0.00	0.75	0.86
21	B₂	3076	3056	3.41	32.61	0.75	0.86
22	B₂	2977	2958	3.55	7.55	0.75	0.86
23	B₂	1416	1407	3.89	0.09	0.75	0.86
24	B₂	1348	1339	19.64	0.85	0.75	0.86
25	B₂	1177	1169	8.26	1.55	0.75	0.86
26	B₂	917	911	0.05	0.54	0.75	0.86
27	B₂	375	372	2.58	0.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.352
Cl2	1.475	0.000	-0.721
Cl3	-1.475	0.000	-0.721
C4	0.000	1.274	1.176
C5	0.000	-1.274	1.176
H6	0.000	2.158	0.529
H7	0.000	-2.158	0.529
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		1.8243	1.8243	1.5169	1.5169	2.1651	2.1651	2.1487	2.1487	2.1487	2.1487
Cl2	1.8243		2.9496	2.7198	2.7198	2.8973	2.8973	3.7040	2.9055	2.9055	3.7040
Cl3	1.8243	2.9496		2.7198	2.7198	2.8973	2.8973	2.9055	3.7040	3.7040	2.9055
C4	1.5169	2.7198	2.7198		2.5482	1.0953	3.4924	1.0984	1.0984	2.7967	2.7967
C5	1.5169	2.7198	2.7198	2.5482		3.4924	1.0953	2.7967	2.7967	1.0984	1.0984
H6	2.1651	2.8973	2.8973	1.0953	3.4924		4.3157	1.7855	1.7855	3.7936	3.7936
H7	2.1651	2.8973	2.8973	3.4924	1.0953	4.3157		3.7936	3.7936	1.7855	1.7855
H8	2.1487	3.7040	2.9055	1.0984	2.7967	1.7855	3.7936		1.7893	3.1528	2.5959
H9	2.1487	2.9055	3.7040	1.0984	2.7967	1.7855	3.7936	1.7893		2.5959	3.1528
H10	2.1487	2.9055	3.7040	2.7967	1.0984	3.7936	1.7855	3.1528	2.5959		1.7893
H11	2.1487	3.7040	2.9055	2.7967	1.0984	3.7936	1.7855	2.5959	3.1528	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.925	C1	C4	H8	109.444
C1	C4	H9	109.444	C1	C5	H7	110.925
C1	C5	H10	109.444	C1	C5	H11	109.444
Cl2	C1	Cl3	107.884	Cl2	C1	C4	108.629
Cl2	C1	C5	108.629	Cl3	C1	C4	108.629
Cl3	C1	C5	108.629	C4	C1	C5	114.264
H6	C4	H8	108.962	H6	C4	H9	108.962
H7	C5	H10	108.962	H7	C5	H11	108.962
H8	C4	H9	109.075	H10	C5	H11	109.075

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

using model chemistry: PBEPBE/aug-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	0.909
2	Cl	-0.431
3	Cl	-0.431
4	C	-0.729
5	C	-0.729
6	H	0.276
7	H	0.276
8	H	0.215
9	H	0.215
10	H	0.215
11	H	0.215

<r²>	189.621
(<r²>)^1/2	13.770

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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