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	hartrees
Energy at 0K	-1033.508742
Energy at 298.15K
HF Energy	-1033.508742
Nuclear repulsion energy	293.794395

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	3189	3028	3.25	69.52	0.74	0.85
2	A₁	3091	2936	6.02	193.79	0.01	0.01
3	A₁	1552	1474	5.06	30.87	0.75	0.86
4	A₁	1479	1404	13.37	3.48	0.39	0.56
5	A₁	1223	1161	41.03	1.20	0.06	0.11
6	A₁	928	882	9.94	7.23	0.74	0.85
7	A₁	559	531	17.61	15.36	0.04	0.08
8	A₁	372	353	1.25	2.49	0.34	0.51
9	A₁	259	246	1.31	4.66	0.64	0.78
10	A₂	3167	3007	0.00	10.03	0.75	0.86
11	A₂	1540	1463	0.00	32.02	0.75	0.86
12	A₂	1074	1020	0.00	2.87	0.75	0.86
13	A₂	293	279	0.00	1.42	0.75	0.86
14	A₂	281	266	0.00	0.14	0.75	0.86
15	B₁	3173	3013	9.87	120.44	0.75	0.86
16	B₁	1563	1484	12.81	0.04	0.75	0.86
17	B₁	1185	1125	99.98	0.89	0.75	0.86
18	B₁	647	615	102.92	13.68	0.75	0.86
19	B₁	367	348	3.05	1.71	0.75	0.86
20	B₁	310	295	0.01	0.00	0.75	0.86
21	B₂	3188	3027	2.92	34.68	0.75	0.86
22	B₂	3087	2932	1.81	0.86	0.75	0.86
23	B₂	1536	1459	8.77	0.02	0.75	0.86
24	B₂	1463	1389	30.14	6.72	0.75	0.86
25	B₂	1224	1163	11.61	0.05	0.75	0.86
26	B₂	987	937	0.23	1.51	0.75	0.86
27	B₂	393	373	2.97	1.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.341
Cl2	1.473	0.000	-0.721
Cl3	-1.473	0.000	-0.721
C4	0.000	1.269	1.179
C5	0.000	-1.269	1.179
H6	0.000	2.152	0.537
H7	0.000	-2.152	0.537
H8	-0.893	1.284	1.811
H9	0.893	1.284	1.811
H10	0.893	-1.284	1.811
H11	-0.893	-1.284	1.811

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8161	1.8161	1.5212	1.5212	2.1608	2.1608	2.1459	2.1459	2.1459	2.1459
Cl2	1.8161		2.9458	2.7190	2.7190	2.8954	2.8954	3.6955	2.8975	2.8975	3.6955
Cl3	1.8161	2.9458		2.7190	2.7190	2.8954	2.8954	2.8975	3.6955	3.6955	2.8975
C4	1.5212	2.7190	2.7190		2.5390	1.0915	3.4812	1.0938	1.0938	2.7775	2.7775
C5	1.5212	2.7190	2.7190	2.5390		3.4812	1.0915	2.7775	2.7775	1.0938	1.0938
H6	2.1608	2.8954	2.8954	1.0915	3.4812		4.3039	1.7816	1.7816	3.7714	3.7714
H7	2.1608	2.8954	2.8954	3.4812	1.0915	4.3039		3.7714	3.7714	1.7816	1.7816
H8	2.1459	3.6955	2.8975	1.0938	2.7775	1.7816	3.7714		1.7860	3.1274	2.5673
H9	2.1459	2.8975	3.6955	1.0938	2.7775	1.7816	3.7714	1.7860		2.5673	3.1274
H10	2.1459	2.8975	3.6955	2.7775	1.0938	3.7714	1.7816	3.1274	2.5673		1.7860
H11	2.1459	3.6955	2.8975	2.7775	1.0938	3.7714	1.7816	2.5673	3.1274	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.518	C1	C4	H8	109.202
C1	C4	H9	109.202	C1	C5	H7	110.518
C1	C5	H10	109.202	C1	C5	H11	109.202
Cl2	C1	Cl3	108.390	Cl2	C1	C4	108.804
Cl2	C1	C5	108.804	Cl3	C1	C4	108.804
Cl3	C1	C5	108.804	C4	C1	C5	113.135
H6	C4	H8	109.224	H6	C4	H9	109.224
H7	C5	H10	109.224	H7	C5	H11	109.224
H8	C4	H9	109.454	H10	C5	H11	109.454

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

using model chemistry: mPW1PW91/3-21G*

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	-0.364
2	Cl	0.017
3	Cl	0.017
4	C	-0.588
5	C	-0.588
6	H	0.260
7	H	0.260
8	H	0.246
9	H	0.246
10	H	0.246
11	H	0.246

<r²>	188.826
(<r²>)^1/2	13.741

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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