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	hartrees
Energy at 0K	-1038.445268
Energy at 298.15K
HF Energy	-1038.445268
Nuclear repulsion energy	294.094770

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	3139	3139	7.55	72.13	0.70	0.83
2	A₁	3049	3049	13.40	288.20	0.00	0.01
3	A₁	1490	1490	3.68	9.98	0.74	0.85
4	A₁	1426	1426	4.90	0.59	0.25	0.40
5	A₁	1178	1178	32.86	1.73	0.39	0.56
6	A₁	912	912	11.53	6.20	0.71	0.83
7	A₁	553	553	16.50	15.39	0.03	0.06
8	A₁	362	362	1.23	2.48	0.31	0.48
9	A₁	251	251	0.99	3.48	0.62	0.77
10	A₂	3111	3111	0.00	14.86	0.75	0.86
11	A₂	1480	1480	0.00	11.67	0.75	0.86
12	A₂	1028	1028	0.00	0.74	0.75	0.86
13	A₂	281	281	0.00	1.51	0.75	0.86
14	A₂	262	262	0.00	0.01	0.75	0.86
15	B₁	3117	3117	20.48	122.23	0.75	0.86
16	B₁	1501	1501	5.33	0.19	0.75	0.86
17	B₁	1135	1135	74.09	3.15	0.75	0.86
18	B₁	626	626	97.28	12.39	0.75	0.86
19	B₁	358	358	5.02	1.99	0.75	0.86
20	B₁	294	294	0.00	0.01	0.75	0.86
21	B₂	3138	3138	5.27	34.34	0.75	0.86
22	B₂	3044	3044	4.41	3.87	0.75	0.86
23	B₂	1475	1475	4.34	0.12	0.75	0.86
24	B₂	1410	1410	13.89	0.88	0.75	0.86
25	B₂	1205	1205	7.27	0.94	0.75	0.86
26	B₂	951	951	0.08	0.98	0.75	0.86
27	B₂	388	388	2.71	1.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.348
Cl2	1.470	0.000	-0.721
Cl3	-1.470	0.000	-0.721
C4	0.000	1.271	1.176
C5	0.000	-1.271	1.176
H6	0.000	2.150	0.537
H7	0.000	-2.150	0.537
H8	-0.888	1.293	1.808
H9	0.888	1.293	1.808
H10	0.888	-1.293	1.808
H11	-0.888	-1.293	1.808

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8175	1.8175	1.5168	1.5168	2.1586	2.1586	2.1430	2.1430	2.1430	2.1430
Cl2	1.8175		2.9406	2.7155	2.7155	2.8927	2.8927	3.6914	2.8994	2.8994	3.6914
Cl3	1.8175	2.9406		2.7155	2.7155	2.8927	2.8927	2.8994	3.6914	3.6914	2.8994
C4	1.5168	2.7155	2.7155		2.5413	1.0870	3.4800	1.0900	1.0900	2.7854	2.7854
C5	1.5168	2.7155	2.7155	2.5413		3.4800	1.0870	2.7854	2.7854	1.0900	1.0900
H6	2.1586	2.8927	2.8927	1.0870	3.4800		4.3005	1.7716	1.7716	3.7759	3.7759
H7	2.1586	2.8927	2.8927	3.4800	1.0870	4.3005		3.7759	3.7759	1.7716	1.7716
H8	2.1430	3.6914	2.8994	1.0900	2.7854	1.7716	3.7759		1.7753	3.1364	2.5855
H9	2.1430	2.8994	3.6914	1.0900	2.7854	1.7716	3.7759	1.7753		2.5855	3.1364
H10	2.1430	2.8994	3.6914	2.7854	1.0900	3.7759	1.7716	3.1364	2.5855		1.7753
H11	2.1430	3.6914	2.8994	2.7854	1.0900	3.7759	1.7716	2.5855	3.1364	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.915	C1	C4	H8	109.497
C1	C4	H9	109.497	C1	C5	H7	110.915
C1	C5	H10	109.497	C1	C5	H11	109.497
Cl2	C1	Cl3	107.989	Cl2	C1	C4	108.725
Cl2	C1	C5	108.725	Cl3	C1	C4	108.725
Cl3	C1	C5	108.725	C4	C1	C5	113.801
H6	C4	H8	108.927	H6	C4	H9	108.927
H7	C5	H10	108.927	H7	C5	H11	108.927
H8	C4	H9	109.048	H10	C5	H11	109.048

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

using model chemistry: B3LYPultrafine/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	0.203
2	Cl	-0.150
3	Cl	-0.150
4	C	-0.252
5	C	-0.252
6	H	0.113
7	H	0.113
8	H	0.094
9	H	0.094
10	H	0.094
11	H	0.094

<r²>	188.683
(<r²>)^1/2	13.736

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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