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	hartrees
Energy at 0K	-1037.999606
Energy at 298.15K
HF Energy	-1037.724115
Nuclear repulsion energy	294.007436

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	3174	3174	7.41	72.04	0.72	0.84
2	A₁	3077	3077	12.42	278.29	0.00	0.01
3	A₁	1507	1507	3.17	12.95	0.71	0.83
4	A₁	1449	1449	4.82	0.72	0.14	0.24
5	A₁	1202	1202	36.45	2.45	0.30	0.46
6	A₁	935	935	11.07	7.20	0.74	0.85
7	A₁	564	564	16.69	14.42	0.04	0.08
8	A₁	368	368	0.78	2.58	0.41	0.58
9	A₁	256	256	0.98	4.21	0.61	0.76
10	A₂	3148	3148	0.00	12.47	0.75	0.86
11	A₂	1494	1494	0.00	13.93	0.75	0.86
12	A₂	1044	1044	0.00	1.78	0.75	0.86
13	A₂	287	287	0.00	1.44	0.75	0.86
14	A₂	273	273	0.00	0.07	0.75	0.86
15	B₁	3154	3154	19.70	121.50	0.75	0.86
16	B₁	1515	1515	5.88	0.09	0.75	0.86
17	B₁	1158	1158	79.33	3.04	0.75	0.86
18	B₁	660	660	97.60	15.77	0.75	0.86
19	B₁	365	365	3.31	2.16	0.75	0.86
20	B₁	314	314	0.00	0.03	0.75	0.86
21	B₂	3172	3172	5.19	35.86	0.75	0.86
22	B₂	3072	3072	4.18	1.83	0.75	0.86
23	B₂	1491	1491	3.65	0.03	0.75	0.86
24	B₂	1429	1429	13.23	0.95	0.75	0.86
25	B₂	1229	1229	7.92	0.79	0.75	0.86
26	B₂	968	968	0.04	1.22	0.75	0.86
27	B₂	392	392	3.37	1.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.347
Cl2	1.475	0.000	-0.719
Cl3	-1.475	0.000	-0.719
C4	0.000	1.268	1.173
C5	0.000	-1.268	1.173
H6	0.000	2.147	0.535
H7	0.000	-2.147	0.535
H8	-0.888	1.289	1.804
H9	0.888	1.289	1.804
H10	0.888	-1.289	1.804
H11	-0.888	-1.289	1.804

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8200	1.8200	1.5138	1.5138	2.1557	2.1557	2.1389	2.1389	2.1389	2.1389
Cl2	1.8200		2.9509	2.7141	2.7141	2.8916	2.8916	3.6897	2.8938	2.8938	3.6897
Cl3	1.8200	2.9509		2.7141	2.7141	2.8916	2.8916	2.8938	3.6897	3.6897	2.8938
C4	1.5138	2.7141	2.7141		2.5362	1.0866	3.4747	1.0893	1.0893	2.7797	2.7797
C5	1.5138	2.7141	2.7141	2.5362		3.4747	1.0866	2.7797	2.7797	1.0893	1.0893
H6	2.1557	2.8916	2.8916	1.0866	3.4747		4.2949	1.7707	1.7707	3.7696	3.7696
H7	2.1557	2.8916	2.8916	3.4747	1.0866	4.2949		3.7696	3.7696	1.7707	1.7707
H8	2.1389	3.6897	2.8938	1.0893	2.7797	1.7707	3.7696		1.7757	3.1309	2.5786
H9	2.1389	2.8938	3.6897	1.0893	2.7797	1.7707	3.7696	1.7757		2.5786	3.1309
H10	2.1389	2.8938	3.6897	2.7797	1.0893	3.7696	1.7707	3.1309	2.5786		1.7757
H11	2.1389	3.6897	2.8938	2.7797	1.0893	3.7696	1.7707	2.5786	3.1309	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.921	C1	C4	H8	109.423
C1	C4	H9	109.423	C1	C5	H7	110.921
C1	C5	H10	109.423	C1	C5	H11	109.423
Cl2	C1	Cl3	108.320	Cl2	C1	C4	108.650
Cl2	C1	C5	108.650	Cl3	C1	C4	108.650
Cl3	C1	C5	108.650	C4	C1	C5	113.793
H6	C4	H8	108.930	H6	C4	H9	108.930
H7	C5	H10	108.930	H7	C5	H11	108.930
H8	C4	H9	109.187	H10	C5	H11	109.187

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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	0.053
2	Cl	-0.097
3	Cl	-0.097
4	C	-0.322
5	C	-0.322
6	H	0.147
7	H	0.147
8	H	0.123
9	H	0.123
10	H	0.123
11	H	0.123

<r²>	189.033
(<r²>)^1/2	13.749

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

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