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	hartrees
Energy at 0K	-1038.411546
Energy at 298.15K
HF Energy	-1038.411546
Nuclear repulsion energy	294.991256

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	3175	3029	5.89	72.84	0.72	0.84
2	A₁	3075	2933	10.61	287.13	0.00	0.01
3	A₁	1492	1423	3.03	12.75	0.70	0.82
4	A₁	1431	1366	7.84	1.14	0.16	0.27
5	A₁	1190	1135	43.22	2.49	0.27	0.42
6	A₁	937	894	10.28	6.43	0.75	0.86
7	A₁	569	543	17.96	13.82	0.04	0.08
8	A₁	366	349	0.79	2.29	0.43	0.60
9	A₁	254	243	1.19	4.07	0.62	0.76
10	A₂	3149	3004	0.00	13.37	0.75	0.86
11	A₂	1479	1411	0.00	13.68	0.75	0.86
12	A₂	1030	983	0.00	1.64	0.75	0.86
13	A₂	284	271	0.00	1.40	0.75	0.86
14	A₂	270	258	0.00	0.06	0.75	0.86
15	B₁	3155	3009	16.40	122.51	0.75	0.86
16	B₁	1502	1432	6.71	0.10	0.75	0.86
17	B₁	1145	1093	89.73	2.95	0.75	0.86
18	B₁	662	632	100.60	14.63	0.75	0.86
19	B₁	362	346	3.41	1.86	0.75	0.86
20	B₁	306	292	0.00	0.02	0.75	0.86
21	B₂	3173	3027	4.15	35.71	0.75	0.86
22	B₂	3070	2929	3.38	2.55	0.75	0.86
23	B₂	1475	1407	3.80	0.06	0.75	0.86
24	B₂	1414	1348	18.85	1.25	0.75	0.86
25	B₂	1229	1173	9.02	0.62	0.75	0.86
26	B₂	959	915	0.00	1.03	0.75	0.86
27	B₂	390	372	3.61	1.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.345
Cl2	1.468	0.000	-0.717
Cl3	-1.468	0.000	-0.717
C4	0.000	1.265	1.170
C5	0.000	-1.265	1.170
H6	0.000	2.145	0.531
H7	0.000	-2.145	0.531
H8	-0.888	1.287	1.802
H9	0.888	1.287	1.802
H10	0.888	-1.287	1.802
H11	-0.888	-1.287	1.802

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8119	1.8119	1.5099	1.5099	2.1531	2.1531	2.1373	2.1373	2.1373	2.1373
Cl2	1.8119		2.9358	2.7046	2.7046	2.8833	2.8833	3.6815	2.8878	2.8878	3.6815
Cl3	1.8119	2.9358		2.7046	2.7046	2.8833	2.8833	2.8878	3.6815	3.6815	2.8878
C4	1.5099	2.7046	2.7046		2.5296	1.0877	3.4692	1.0904	1.0904	2.7751	2.7751
C5	1.5099	2.7046	2.7046	2.5296		3.4692	1.0877	2.7751	2.7751	1.0904	1.0904
H6	2.1531	2.8833	2.8833	1.0877	3.4692		4.2901	1.7721	1.7721	3.7663	3.7663
H7	2.1531	2.8833	2.8833	3.4692	1.0877	4.2901		3.7663	3.7663	1.7721	1.7721
H8	2.1373	3.6815	2.8878	1.0904	2.7751	1.7721	3.7663		1.7761	3.1277	2.5744
H9	2.1373	2.8878	3.6815	1.0904	2.7751	1.7721	3.7663	1.7761		2.5744	3.1277
H10	2.1373	2.8878	3.6815	2.7751	1.0904	3.7663	1.7721	3.1277	2.5744		1.7761
H11	2.1373	3.6815	2.8878	2.7751	1.0904	3.7663	1.7721	2.5744	3.1277	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.926	C1	C4	H8	109.507
C1	C4	H9	109.507	C1	C5	H7	110.926
C1	C5	H10	109.507	C1	C5	H11	109.507
Cl2	C1	Cl3	108.217	Cl2	C1	C4	108.674
Cl2	C1	C5	108.674	Cl3	C1	C4	108.674
Cl3	C1	C5	108.674	C4	C1	C5	113.793
H6	C4	H8	108.904	H6	C4	H9	108.904
H7	C5	H10	108.904	H7	C5	H11	108.904
H8	C4	H9	109.063	H10	C5	H11	109.063

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

using model chemistry: mPW1PW91/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	-0.002
2	Cl	-0.094
3	Cl	-0.094
4	C	-0.338
5	C	-0.338
6	H	0.162
7	H	0.162
8	H	0.135
9	H	0.135
10	H	0.135
11	H	0.135

<r²>	187.510
(<r²>)^1/2	13.693

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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