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	hartrees
Energy at 0K	-1038.232113
Energy at 298.15K
HF Energy	-1038.232113
Nuclear repulsion energy	285.413223

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	3133	3133	6.97	80.12	0.71	0.83
2	A₁	3014	3014	14.86	270.58	0.01	0.02
3	A₁	1503	1503	1.91	28.34	0.75	0.86
4	A₁	1442	1442	6.67	5.69	0.26	0.42
5	A₁	1189	1189	53.86	2.70	0.01	0.03
6	A₁	898	898	15.84	7.84	0.66	0.80
7	A₁	504	504	26.83	18.95	0.05	0.09
8	A₁	354	354	3.77	5.30	0.25	0.40
9	A₁	231	231	1.23	6.94	0.62	0.77
10	A₂	3092	3092	0.00	18.02	0.75	0.86
11	A₂	1497	1497	0.00	33.20	0.75	0.86
12	A₂	1034	1034	0.00	3.19	0.75	0.86
13	A₂	275	275	0.00	2.04	0.75	0.86
14	A₂	264	264	0.00	0.09	0.75	0.86
15	B₁	3099	3099	22.71	157.43	0.75	0.86
16	B₁	1516	1516	10.45	0.19	0.75	0.86
17	B₁	1145	1145	105.06	1.71	0.75	0.86
18	B₁	543	543	129.47	14.30	0.75	0.86
19	B₁	350	350	10.31	4.28	0.75	0.86
20	B₁	294	294	0.02	0.00	0.75	0.86
21	B₂	3131	3131	7.23	41.48	0.75	0.86
22	B₂	3010	3010	3.55	6.54	0.75	0.86
23	B₂	1487	1487	6.79	0.14	0.75	0.86
24	B₂	1429	1429	20.28	9.88	0.75	0.86
25	B₂	1224	1224	23.09	1.53	0.75	0.86
26	B₂	965	965	0.06	0.59	0.75	0.86
27	B₂	371	371	5.31	2.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.396
Cl2	1.540	0.000	-0.741
Cl3	-1.540	0.000	-0.741
C4	0.000	1.288	1.199
C5	0.000	-1.288	1.199
H6	0.000	2.164	0.543
H7	0.000	-2.164	0.543
H8	-0.895	1.318	1.835
H9	0.895	1.318	1.835
H10	0.895	-1.318	1.835
H11	-0.895	-1.318	1.835

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9144	1.9144	1.5176	1.5176	2.1690	2.1690	2.1469	2.1469	2.1469	2.1469
Cl2	1.9144		3.0805	2.7916	2.7916	2.9500	2.9500	3.7821	2.9649	2.9649	3.7821
Cl3	1.9144	3.0805		2.7916	2.7916	2.9500	2.9500	2.9649	3.7821	3.7821	2.9649
C4	1.5176	2.7916	2.7916		2.5758	1.0946	3.5137	1.0987	1.0987	2.8277	2.8277
C5	1.5176	2.7916	2.7916	2.5758		3.5137	1.0946	2.8277	2.8277	1.0987	1.0987
H6	2.1690	2.9500	2.9500	1.0946	3.5137		4.3280	1.7856	1.7856	3.8204	3.8204
H7	2.1690	2.9500	2.9500	3.5137	1.0946	4.3280		3.8204	3.8204	1.7856	1.7856
H8	2.1469	3.7821	2.9649	1.0987	2.8277	1.7856	3.8204		1.7899	3.1859	2.6355
H9	2.1469	2.9649	3.7821	1.0987	2.8277	1.7856	3.8204	1.7899		2.6355	3.1859
H10	2.1469	2.9649	3.7821	2.8277	1.0987	3.8204	1.7856	3.1859	2.6355		1.7899
H11	2.1469	3.7821	2.9649	2.8277	1.0987	3.8204	1.7856	2.6355	3.1859	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.237	C1	C4	H8	109.243
C1	C4	H9	109.243	C1	C5	H7	111.237
C1	C5	H10	109.243	C1	C5	H11	109.243
Cl2	C1	Cl3	107.134	Cl2	C1	C4	108.307
Cl2	C1	C5	108.307	Cl3	C1	C4	108.307
Cl3	C1	C5	108.307	C4	C1	C5	116.136
H6	C4	H8	109.004	H6	C4	H9	109.004
H7	C5	H10	109.004	H7	C5	H11	109.004
H8	C4	H9	109.080	H10	C5	H11	109.080

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

using model chemistry: B97D3/6-31G

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	-0.335
2	Cl	-0.004
3	Cl	-0.004
4	C	-0.380
5	C	-0.380
6	H	0.195
7	H	0.195
8	H	0.178
9	H	0.178
10	H	0.178
11	H	0.178

<r²>	198.937
(<r²>)^1/2	14.105

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

using model chemistry: B97D3/6-31G

States and conformations

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