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	hartrees
Energy at 0K	-1037.917372
Energy at 298.15K
HF Energy	-1037.683601
Nuclear repulsion energy	293.304423

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	3184	3050	6.54	77.55	0.73	0.85
2	A₁	3076	2945	11.72	249.72	0.01	0.01
3	A₁	1476	1414	2.62	17.42	0.75	0.86
4	A₁	1413	1353	4.22	1.08	0.44	0.61
5	A₁	1184	1134	38.80	1.30	0.42	0.59
6	A₁	936	897	9.90	6.40	0.72	0.84
7	A₁	563	539	17.30	13.74	0.04	0.07
8	A₁	365	349	0.91	2.63	0.37	0.54
9	A₁	256	245	1.14	4.42	0.65	0.79
10	A₂	3159	3025	0.00	12.73	0.75	0.86
11	A₂	1465	1403	0.00	21.05	0.75	0.86
12	A₂	1021	978	0.00	1.12	0.75	0.86
13	A₂	285	273	0.00	1.86	0.75	0.86
14	A₂	273	262	0.00	0.02	0.75	0.86
15	B₁	3165	3031	18.04	136.83	0.75	0.86
16	B₁	1487	1424	5.04	0.00	0.75	0.86
17	B₁	1136	1088	80.75	2.05	0.75	0.86
18	B₁	659	631	95.80	11.72	0.75	0.86
19	B₁	363	348	3.49	2.12	0.75	0.86
20	B₁	308	295	0.00	0.02	0.75	0.86
21	B₂	3183	3048	4.09	42.82	0.75	0.86
22	B₂	3072	2942	4.58	0.86	0.75	0.86
23	B₂	1461	1400	3.41	0.02	0.75	0.86
24	B₂	1398	1339	11.81	2.28	0.75	0.86
25	B₂	1228	1176	8.58	0.49	0.75	0.86
26	B₂	954	913	0.00	1.25	0.75	0.86
27	B₂	392	375	3.86	1.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.347
Cl2	1.475	0.000	-0.721
Cl3	-1.475	0.000	-0.721
C4	0.000	1.274	1.177
C5	0.000	-1.274	1.177
H6	0.000	2.159	0.529
H7	0.000	-2.159	0.529
H8	-0.897	1.295	1.813
H9	0.897	1.295	1.813
H10	0.897	-1.295	1.813
H11	-0.897	-1.295	1.813

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8207	1.8207	1.5203	1.5203	2.1670	2.1670	2.1522	2.1522	2.1522	2.1522
Cl2	1.8207		2.9493	2.7200	2.7200	2.8980	2.8980	3.7045	2.9042	2.9042	3.7045
Cl3	1.8207	2.9493		2.7200	2.7200	2.8980	2.8980	2.9042	3.7045	3.7045	2.9042
C4	1.5203	2.7200	2.7200		2.5479	1.0972	3.4939	1.1000	1.1000	2.7946	2.7946
C5	1.5203	2.7200	2.7200	2.5479		3.4939	1.0972	2.7946	2.7946	1.1000	1.1000
H6	2.1670	2.8980	2.8980	1.0972	3.4939		4.3187	1.7893	1.7893	3.7932	3.7932
H7	2.1670	2.8980	2.8980	3.4939	1.0972	4.3187		3.7932	3.7932	1.7893	1.7893
H8	2.1522	3.7045	2.9042	1.1000	2.7946	1.7893	3.7932		1.7934	3.1506	2.5903
H9	2.1522	2.9042	3.7045	1.1000	2.7946	1.7893	3.7932	1.7934		2.5903	3.1506
H10	2.1522	2.9042	3.7045	2.7946	1.1000	3.7932	1.7893	3.1506	2.5903		1.7934
H11	2.1522	3.7045	2.9042	2.7946	1.1000	3.7932	1.7893	2.5903	3.1506	1.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.723	C1	C4	H8	109.394
C1	C4	H9	109.394	C1	C5	H7	110.723
C1	C5	H10	109.394	C1	C5	H11	109.394
Cl2	C1	Cl3	108.176	Cl2	C1	C4	108.668
Cl2	C1	C5	108.668	Cl3	C1	C4	108.668
Cl3	C1	C5	108.668	C4	C1	C5	113.852
H6	C4	H8	109.047	H6	C4	H9	109.047
H7	C5	H10	109.047	H7	C5	H11	109.047
H8	C4	H9	109.213	H10	C5	H11	109.213

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

using model chemistry: B2PLYP/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	-0.338
2	Cl	-0.064
3	Cl	-0.064
4	C	0.084
5	C	0.084
6	H	0.056
7	H	0.056
8	H	0.047
9	H	0.047
10	H	0.047
11	H	0.047

<r²>	189.345
(<r²>)^1/2	13.760

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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