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	hartrees
Energy at 0K	-1037.843088
Energy at 298.15K
HF Energy	-1037.843088
Nuclear repulsion energy	292.581527

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	3085	3053	8.72	79.15	0.73	0.85
2	A₁	2988	2957	13.15	266.55	0.01	0.01
3	A₁	1454	1439	2.95	14.21	0.73	0.84
4	A₁	1384	1370	8.18	0.90	0.55	0.71
5	A₁	1146	1134	44.79	2.11	0.20	0.34
6	A₁	899	890	10.87	5.49	0.73	0.84
7	A₁	542	537	18.97	13.72	0.04	0.08
8	A₁	356	352	1.73	3.22	0.46	0.63
9	A₁	249	246	0.70	5.51	0.61	0.76
10	A₂	3057	3025	0.00	18.98	0.75	0.86
11	A₂	1442	1427	0.00	19.00	0.75	0.86
12	A₂	997	986	0.00	1.31	0.75	0.86
13	A₂	277	274	0.00	1.76	0.75	0.86
14	A₂	270	267	0.00	0.18	0.75	0.86
15	B₁	3063	3031	23.72	149.57	0.75	0.86
16	B₁	1466	1451	6.65	0.14	0.75	0.86
17	B₁	1101	1090	93.41	3.30	0.75	0.86
18	B₁	601	595	119.39	12.25	0.75	0.86
19	B₁	351	348	5.87	2.35	0.75	0.86
20	B₁	303	300	0.01	0.01	0.75	0.86
21	B₂	3083	3051	5.81	43.16	0.75	0.86
22	B₂	2984	2953	4.47	4.65	0.75	0.86
23	B₂	1436	1422	4.70	0.05	0.75	0.86
24	B₂	1367	1353	21.57	3.27	0.75	0.86
25	B₂	1188	1176	10.96	0.02	0.75	0.86
26	B₂	927	918	0.00	0.89	0.75	0.86
27	B₂	376	372	2.99	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.352
Cl2	1.481	0.000	-0.722
Cl3	-1.481	0.000	-0.722
C4	0.000	1.276	1.176
C5	0.000	-1.276	1.176
H6	0.000	2.163	0.529
H7	0.000	-2.163	0.529
H8	-0.895	1.304	1.815
H9	0.895	1.304	1.815
H10	0.895	-1.304	1.815
H11	-0.895	-1.304	1.815

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8290	1.8290	1.5189	1.5189	2.1702	2.1702	2.1547	2.1547	2.1547	2.1547
Cl2	1.8290		2.9622	2.7242	2.7242	2.9046	2.9046	3.7123	2.9116	2.9116	3.7123
Cl3	1.8290	2.9622		2.7242	2.7242	2.9046	2.9046	2.9116	3.7123	3.7123	2.9116
C4	1.5189	2.7242	2.7242		2.5519	1.0974	3.4990	1.1004	1.1004	2.8046	2.8046
C5	1.5189	2.7242	2.7242	2.5519		3.4990	1.0974	2.8046	2.8046	1.1004	1.1004
H6	2.1702	2.9046	2.9046	1.0974	3.4990		4.3258	1.7865	1.7865	3.8043	3.8043
H7	2.1702	2.9046	2.9046	3.4990	1.0974	4.3258		3.8043	3.8043	1.7865	1.7865
H8	2.1547	3.7123	2.9116	1.1004	2.8046	1.7865	3.8043		1.7903	3.1632	2.6079
H9	2.1547	2.9116	3.7123	1.1004	2.8046	1.7865	3.8043	1.7903		2.6079	3.1632
H10	2.1547	2.9116	3.7123	2.8046	1.1004	3.8043	1.7865	3.1632	2.6079		1.7903
H11	2.1547	3.7123	2.9116	2.8046	1.1004	3.8043	1.7865	2.6079	3.1632	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.070	C1	C4	H8	109.669
C1	C4	H9	109.669	C1	C5	H7	111.070
C1	C5	H10	109.669	C1	C5	H11	109.669
Cl2	C1	Cl3	108.146	Cl2	C1	C4	108.561
Cl2	C1	C5	108.561	Cl3	C1	C4	108.561
Cl3	C1	C5	108.561	C4	C1	C5	114.291
H6	C4	H8	108.758	H6	C4	H9	108.758
H7	C5	H10	108.758	H7	C5	H11	108.758
H8	C4	H9	108.877	H10	C5	H11	108.877

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.335
2	Cl	-0.010
3	Cl	-0.010
4	C	-0.568
5	C	-0.568
6	H	0.262
7	H	0.262
8	H	0.242
9	H	0.242
10	H	0.242
11	H	0.242

<r²>	190.670
(<r²>)^1/2	13.808

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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