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	hartrees
Energy at 0K	-1026.367511
Energy at 298.15K
HF Energy	-1026.304388
Nuclear repulsion energy	287.396940

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	3545	3545	1.17	37.11	0.75	0.86
2	A₁	3360	3360	0.05	86.29	0.01	0.01
3	A₁	1676	1676	1.14	26.78	0.75	0.86
4	A₁	1579	1579	0.21	3.73	0.29	0.45
5	A₁	1304	1304	47.42	1.57	0.13	0.24
6	A₁	1005	1005	6.45	10.22	0.74	0.85
7	A₁	603	603	12.99	13.89	0.03	0.06
8	A₁	360	360	0.02	1.62	0.46	0.63
9	A₁	248	248	3.62	3.29	0.72	0.84
10	A₂	3533	3533	0.00	3.94	0.75	0.86
11	A₂	1672	1672	0.00	26.88	0.75	0.86
12	A₂	1118	1118	0.00	4.33	0.75	0.86
13	A₂	271	271	0.00	1.48	0.75	0.86
14	A₂	232	232	0.00	0.01	0.75	0.86
15	B₁	3534	3534	1.33	59.73	0.75	0.86
16	B₁	1682	1682	4.51	0.40	0.75	0.86
17	B₁	1272	1272	100.09	0.03	0.75	0.86
18	B₁	801	801	50.81	12.45	0.75	0.86
19	B₁	351	351	0.51	1.23	0.75	0.86
20	B₁	253	253	0.00	0.01	0.75	0.86
21	B₂	3544	3544	0.38	17.67	0.75	0.86
22	B₂	3359	3359	0.64	0.12	0.75	0.86
23	B₂	1669	1669	2.03	0.22	0.75	0.86
24	B₂	1565	1565	1.56	6.59	0.75	0.86
25	B₂	1313	1313	21.11	0.12	0.75	0.86
26	B₂	1043	1043	0.30	2.57	0.75	0.86
27	B₂	376	376	7.06	2.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.347
Cl2	1.510	0.000	-0.735
Cl3	-1.510	0.000	-0.735
C4	0.000	1.304	1.204
C5	0.000	-1.304	1.204
H6	0.000	2.189	0.553
H7	0.000	-2.189	0.553
H8	-0.898	1.320	1.841
H9	0.898	1.320	1.841
H10	0.898	-1.320	1.841
H11	-0.898	-1.320	1.841

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8580	1.8580	1.5603	1.5603	2.1986	2.1986	2.1861	2.1861	2.1861	2.1861
Cl2	1.8580		3.0198	2.7826	2.7826	2.9548	2.9548	3.7652	2.9585	2.9585	3.7652
Cl3	1.8580	3.0198		2.7826	2.7826	2.9548	2.9548	2.9585	3.7652	3.7652	2.9585
C4	1.5603	2.7826	2.7826		2.6074	1.0994	3.5530	1.1006	1.1006	2.8452	2.8452
C5	1.5603	2.7826	2.7826	2.6074		3.5530	1.0994	2.8452	2.8452	1.1006	1.1006
H6	2.1986	2.9548	2.9548	1.0994	3.5530		4.3780	1.7945	1.7945	3.8443	3.8443
H7	2.1986	2.9548	2.9548	3.5530	1.0994	4.3780		3.8443	3.8443	1.7945	1.7945
H8	2.1861	3.7652	2.9585	1.1006	2.8452	1.7945	3.8443		1.7960	3.1931	2.6401
H9	2.1861	2.9585	3.7652	1.1006	2.8452	1.7945	3.8443	1.7960		2.6401	3.1931
H10	2.1861	2.9585	3.7652	2.8452	1.1006	3.8443	1.7945	3.1931	2.6401		1.7960
H11	2.1861	3.7652	2.9585	2.8452	1.1006	3.8443	1.7945	2.6401	3.1931	1.7960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.311	C1	C4	H8	109.264
C1	C4	H9	109.264	C1	C5	H7	110.311
C1	C5	H10	109.264	C1	C5	H11	109.264
Cl2	C1	Cl3	108.713	Cl2	C1	C4	108.672
Cl2	C1	C5	108.672	Cl3	C1	C4	108.672
Cl3	C1	C5	108.672	C4	C1	C5	113.350
H6	C4	H8	109.313	H6	C4	H9	109.313
H7	C5	H10	109.313	H7	C5	H11	109.313
H8	C4	H9	109.359	H10	C5	H11	109.359

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	0.109
2	Cl	-0.140
3	Cl	-0.140
4	C	-0.195
5	C	-0.195
6	H	0.098
7	H	0.098
8	H	0.091
9	H	0.091
10	H	0.091
11	H	0.091

<r²>	194.863
(<r²>)^1/2	13.959

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

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