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	hartrees
Energy at 0K	-1037.962476
Energy at 298.15K
HF Energy	-1037.962476
Nuclear repulsion energy	296.686632

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	3160	3160	6.15	65.34	0.72	0.84
2	A₁	3061	3061	10.40	289.05	0.00	0.01
3	A₁	1482	1482	4.97	7.57	0.74	0.85
4	A₁	1414	1414	8.02	0.76	0.21	0.35
5	A₁	1180	1180	34.58	3.36	0.44	0.61
6	A₁	936	936	7.90	5.43	0.64	0.78
7	A₁	575	575	14.32	18.86	0.02	0.03
8	A₁	364	364	0.75	2.05	0.25	0.41
9	A₁	257	257	1.16	2.28	0.66	0.80
10	A₂	3135	3135	0.00	13.80	0.75	0.86
11	A₂	1470	1470	0.00	8.63	0.75	0.86
12	A₂	1019	1019	0.00	0.10	0.75	0.86
13	A₂	284	284	0.00	1.19	0.75	0.86
14	A₂	268	268	0.00	0.04	0.75	0.86
15	B₁	3141	3141	15.68	111.40	0.75	0.86
16	B₁	1493	1493	6.51	0.07	0.75	0.86
17	B₁	1132	1132	83.00	3.76	0.75	0.86
18	B₁	672	672	87.79	9.33	0.75	0.86
19	B₁	362	362	3.19	1.14	0.75	0.86
20	B₁	299	299	0.00	0.00	0.75	0.86
21	B₂	3159	3159	3.36	29.86	0.75	0.86
22	B₂	3056	3056	3.47	4.50	0.75	0.86
23	B₂	1466	1466	4.35	0.06	0.75	0.86
24	B₂	1398	1398	19.98	0.30	0.75	0.86
25	B₂	1222	1222	4.98	2.25	0.75	0.86
26	B₂	950	950	0.02	0.80	0.75	0.86
27	B₂	391	391	2.40	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.339
Cl2	1.452	0.000	-0.714
Cl3	-1.452	0.000	-0.714
C4	0.000	1.264	1.166
C5	0.000	-1.264	1.166
H6	0.000	2.144	0.527
H7	0.000	-2.144	0.527
H8	-0.889	1.284	1.799
H9	0.889	1.284	1.799
H10	0.889	-1.284	1.799
H11	-0.889	-1.284	1.799

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.7936	1.7936	1.5106	1.5106	2.1526	2.1526	2.1380	2.1380	2.1380	2.1380
Cl2	1.7936		2.9043	2.6911	2.6911	2.8718	2.8718	3.6666	2.8776	2.8776	3.6666
Cl3	1.7936	2.9043		2.6911	2.6911	2.8718	2.8718	2.8776	3.6666	3.6666	2.8776
C4	1.5106	2.6911	2.6911		2.5274	1.0883	3.4675	1.0910	1.0910	2.7717	2.7717
C5	1.5106	2.6911	2.6911	2.5274		3.4675	1.0883	2.7717	2.7717	1.0910	1.0910
H6	2.1526	2.8718	2.8718	1.0883	3.4675		4.2886	1.7740	1.7740	3.7633	3.7633
H7	2.1526	2.8718	2.8718	3.4675	1.0883	4.2886		3.7633	3.7633	1.7740	1.7740
H8	2.1380	3.6666	2.8776	1.0910	2.7717	1.7740	3.7633		1.7778	3.1238	2.5686
H9	2.1380	2.8776	3.6666	1.0910	2.7717	1.7740	3.7633	1.7778		2.5686	3.1238
H10	2.1380	2.8776	3.6666	2.7717	1.0910	3.7633	1.7740	3.1238	2.5686		1.7778
H11	2.1380	3.6666	2.8776	2.7717	1.0910	3.7633	1.7740	2.5686	3.1238	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.792	C1	C4	H8	109.471
C1	C4	H9	109.471	C1	C5	H7	110.792
C1	C5	H10	109.471	C1	C5	H11	109.471
Cl2	C1	Cl3	108.117	Cl2	C1	C4	108.760
Cl2	C1	C5	108.760	Cl3	C1	C4	108.760
Cl3	C1	C5	108.760	C4	C1	C5	113.553
H6	C4	H8	108.979	H6	C4	H9	108.979
H7	C5	H10	108.979	H7	C5	H11	108.979
H8	C4	H9	109.123	H10	C5	H11	109.123

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-0.097
2	Cl	-0.303
3	Cl	-0.303
4	C	-0.080
5	C	-0.080
6	H	0.141
7	H	0.141
8	H	0.146
9	H	0.146
10	H	0.146
11	H	0.146

<r²>	185.675
(<r²>)^1/2	13.626

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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