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	hartrees
Energy at 0K	-1038.236187
Energy at 298.15K
HF Energy	-1038.236187
Nuclear repulsion energy	293.832478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3061	4.82
2	A₁	3060	2953	10.78
3	A₁	1455	1404	2.59
4	A₁	1393	1345	6.20
5	A₁	1168	1127	44.81
6	A₁	929	896	9.95
7	A₁	563	543	18.69
8	A₁	363	350	1.17
9	A₁	254	245	1.27
10	A₂	3146	3036	0.00
11	A₂	1443	1393	0.00
12	A₂	1005	970	0.00
13	A₂	282	272	0.00
14	A₂	268	259	0.00
15	B₁	3151	3041	14.57
16	B₁	1467	1415	5.59
17	B₁	1119	1079	89.64
18	B₁	648	625	99.93
19	B₁	360	348	4.42
20	B₁	301	291	0.00
21	B₂	3171	3060	3.09
22	B₂	3056	2949	4.24
23	B₂	1439	1389	3.47
24	B₂	1380	1332	16.28
25	B₂	1220	1177	10.08
26	B₂	941	908	0.02
27	B₂	389	376	3.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.349
Cl2	1.470	0.000	-0.720
Cl3	-1.470	0.000	-0.720
C4	0.000	1.272	1.174
C5	0.000	-1.272	1.174
H6	0.000	2.158	0.526
H7	0.000	-2.158	0.526
H8	-0.896	1.297	1.812
H9	0.896	1.297	1.812
H10	0.896	-1.297	1.812
H11	-0.896	-1.297	1.812

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8178	1.8178	1.5164	1.5164	2.1657	2.1657	2.1506	2.1506	2.1506	2.1506
Cl2	1.8178		2.9406	2.7143	2.7143	2.8936	2.8936	3.7004	2.9022	2.9022	3.7004
Cl3	1.8178	2.9406		2.7143	2.7143	2.8936	2.8936	2.9022	3.7004	3.7004	2.9022
C4	1.5164	2.7143	2.7143		2.5450	1.0977	3.4916	1.1005	1.1005	2.7949	2.7949
C5	1.5164	2.7143	2.7143	2.5450		3.4916	1.0977	2.7949	2.7949	1.1005	1.1005
H6	2.1657	2.8936	2.8936	1.0977	3.4916		4.3170	1.7889	1.7889	3.7943	3.7943
H7	2.1657	2.8936	2.8936	3.4916	1.0977	4.3170		3.7943	3.7943	1.7889	1.7889
H8	2.1506	3.7004	2.9022	1.1005	2.7949	1.7889	3.7943		1.7923	3.1526	2.5936
H9	2.1506	2.9022	3.7004	1.1005	2.7949	1.7889	3.7943	1.7923		2.5936	3.1526
H10	2.1506	2.9022	3.7004	2.7949	1.1005	3.7943	1.7889	3.1526	2.5936		1.7923
H11	2.1506	3.7004	2.9022	2.7949	1.1005	3.7943	1.7889	2.5936	3.1526	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.872	C1	C4	H8	109.512
C1	C4	H9	109.512	C1	C5	H7	110.872
C1	C5	H10	109.512	C1	C5	H11	109.512
Cl2	C1	Cl3	107.959	Cl2	C1	C4	108.654
Cl2	C1	C5	108.654	Cl3	C1	C4	108.654
Cl3	C1	C5	108.654	C4	C1	C5	114.103
H6	C4	H8	108.938	H6	C4	H9	108.938
H7	C5	H10	108.938	H7	C5	H11	108.938
H8	C4	H9	109.040	H10	C5	H11	109.040

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

using model chemistry: B3PW91/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	-0.392
2	Cl	-0.056
3	Cl	-0.056
4	C	0.051
5	C	0.051
6	H	0.073
7	H	0.073
8	H	0.064
9	H	0.064
10	H	0.064
11	H	0.064

<r²>	188.374
(<r²>)^1/2	13.725

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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