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	hartrees
Energy at 0K	-1037.988437
Energy at 298.15K
HF Energy	-1037.710917
Nuclear repulsion energy	294.423606

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	3176	3176	9.88	73.48	0.74	0.85
2	A₁	3080	3080	13.51	234.93	0.01	0.01
3	A₁	1521	1521	3.38	14.58	0.74	0.85
4	A₁	1457	1457	6.29	0.48	0.73	0.85
5	A₁	1206	1206	37.98	1.88	0.29	0.45
6	A₁	940	940	9.27	6.51	0.75	0.86
7	A₁	567	567	16.65	13.43	0.04	0.08
8	A₁	371	371	1.16	2.84	0.47	0.64
9	A₁	262	262	0.68	4.84	0.62	0.77
10	A₂	3151	3151	0.00	14.03	0.75	0.86
11	A₂	1509	1509	0.00	18.01	0.75	0.86
12	A₂	1049	1049	0.00	1.68	0.75	0.86
13	A₂	290	290	0.00	1.54	0.75	0.86
14	A₂	282	282	0.00	0.13	0.75	0.86
15	B₁	3157	3157	24.45	136.22	0.75	0.86
16	B₁	1532	1532	6.82	0.03	0.75	0.86
17	B₁	1163	1163	89.96	3.53	0.75	0.86
18	B₁	662	662	108.04	14.99	0.75	0.86
19	B₁	367	367	3.67	2.07	0.75	0.86
20	B₁	318	318	0.02	0.01	0.75	0.86
21	B₂	3174	3174	6.21	40.42	0.75	0.86
22	B₂	3075	3075	5.09	1.31	0.75	0.86
23	B₂	1505	1505	4.87	0.00	0.75	0.86
24	B₂	1439	1439	16.54	1.74	0.75	0.86
25	B₂	1234	1234	6.67	0.38	0.75	0.86
26	B₂	972	972	0.04	1.58	0.75	0.86
27	B₂	392	392	2.69	0.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.343
Cl2	1.470	0.000	-0.718
Cl3	-1.470	0.000	-0.718
C4	0.000	1.270	1.172
C5	0.000	-1.270	1.172
H6	0.000	2.151	0.533
H7	0.000	-2.151	0.533
H8	-0.888	1.295	1.805
H9	0.888	1.295	1.805
H10	0.888	-1.295	1.805
H11	-0.888	-1.295	1.805

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8130	1.8130	1.5167	1.5167	2.1593	2.1593	2.1448	2.1448	2.1448	2.1448
Cl2	1.8130		2.9398	2.7104	2.7104	2.8898	2.8898	3.6879	2.8943	2.8943	3.6879
Cl3	1.8130	2.9398		2.7104	2.7104	2.8898	2.8898	2.8943	3.6879	3.6879	2.8943
C4	1.5167	2.7104	2.7104		2.5408	1.0882	3.4806	1.0908	1.0908	2.7873	2.7873
C5	1.5167	2.7104	2.7104	2.5408		3.4806	1.0882	2.7873	2.7873	1.0908	1.0908
H6	2.1593	2.8898	2.8898	1.0882	3.4806		4.3020	1.7720	1.7720	3.7789	3.7789
H7	2.1593	2.8898	2.8898	3.4806	1.0882	4.3020		3.7789	3.7789	1.7720	1.7720
H8	2.1448	3.6879	2.8943	1.0908	2.7873	1.7720	3.7789		1.7767	3.1404	2.5896
H9	2.1448	2.8943	3.6879	1.0908	2.7873	1.7720	3.7789	1.7767		2.5896	3.1404
H10	2.1448	2.8943	3.6879	2.7873	1.0908	3.7789	1.7720	3.1404	2.5896		1.7767
H11	2.1448	3.6879	2.8943	2.7873	1.0908	3.7789	1.7720	2.5896	3.1404	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.908	C1	C4	H8	109.604
C1	C4	H9	109.604	C1	C5	H7	110.908
C1	C5	H10	109.604	C1	C5	H11	109.604
Cl2	C1	Cl3	108.337	Cl2	C1	C4	108.650
Cl2	C1	C5	108.650	Cl3	C1	C4	108.650
Cl3	C1	C5	108.650	C4	C1	C5	113.777
H6	C4	H8	108.820	H6	C4	H9	108.820
H7	C5	H10	108.820	H7	C5	H11	108.820
H8	C4	H9	109.054	H10	C5	H11	109.054

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.268
2	Cl	-0.028
3	Cl	-0.028
4	C	-0.568
5	C	-0.568
6	H	0.257
7	H	0.257
8	H	0.237
9	H	0.237
10	H	0.237
11	H	0.237

<r²>	188.844
(<r²>)^1/2	13.742

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

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