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	hartrees
Energy at 0K	-1038.266574
Energy at 298.15K
HF Energy	-1038.266574
Nuclear repulsion energy	294.364733

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	3190	3026	6.86	76.06	0.74	0.85
2	A₁	3088	2929	11.24	208.22	0.01	0.01
3	A₁	1525	1447	2.83	26.08	0.75	0.86
4	A₁	1461	1385	7.68	2.74	0.37	0.54
5	A₁	1209	1147	37.81	1.13	0.16	0.27
6	A₁	947	898	9.97	7.87	0.75	0.86
7	A₁	580	550	18.23	13.70	0.04	0.08
8	A₁	376	356	0.83	2.31	0.35	0.51
9	A₁	262	249	1.37	3.92	0.66	0.79
10	A₂	3166	3003	0.00	10.10	0.75	0.86
11	A₂	1513	1435	0.00	27.22	0.75	0.86
12	A₂	1047	993	0.00	3.27	0.75	0.86
13	A₂	289	274	0.00	1.24	0.75	0.86
14	A₂	274	260	0.00	0.02	0.75	0.86
15	B₁	3172	3008	18.25	127.48	0.75	0.86
16	B₁	1536	1457	8.54	0.02	0.75	0.86
17	B₁	1168	1107	93.23	0.97	0.75	0.86
18	B₁	691	655	101.24	13.36	0.75	0.86
19	B₁	371	351	2.89	1.53	0.75	0.86
20	B₁	311	295	0.02	0.00	0.75	0.86
21	B₂	3189	3025	4.86	37.14	0.75	0.86
22	B₂	3084	2925	4.83	0.32	0.75	0.86
23	B₂	1510	1432	4.97	0.05	0.75	0.86
24	B₂	1444	1369	16.96	5.15	0.75	0.86
25	B₂	1237	1173	7.72	0.20	0.75	0.86
26	B₂	971	921	0.11	2.06	0.75	0.86
27	B₂	398	377	3.82	1.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.340
Cl2	1.467	0.000	-0.720
Cl3	-1.467	0.000	-0.720
C4	0.000	1.269	1.177
C5	0.000	-1.269	1.177
H6	0.000	2.157	0.541
H7	0.000	-2.157	0.541
H8	-0.891	1.285	1.812
H9	0.891	1.285	1.812
H10	0.891	-1.285	1.812
H11	-0.891	-1.285	1.812

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8102	1.8102	1.5201	1.5201	2.1661	2.1661	2.1474	2.1474	2.1474	2.1474
Cl2	1.8102		2.9347	2.7132	2.7132	2.8975	2.8975	3.6908	2.8973	2.8973	3.6908
Cl3	1.8102	2.9347		2.7132	2.7132	2.8975	2.8975	2.8973	3.6908	3.6908	2.8973
C4	1.5201	2.7132	2.7132		2.5381	1.0917	3.4842	1.0940	1.0940	2.7788	2.7788
C5	1.5201	2.7132	2.7132	2.5381		3.4842	1.0917	2.7788	2.7788	1.0940	1.0940
H6	2.1661	2.8975	2.8975	1.0917	3.4842		4.3134	1.7795	1.7795	3.7756	3.7756
H7	2.1661	2.8975	2.8975	3.4842	1.0917	4.3134		3.7756	3.7756	1.7795	1.7795
H8	2.1474	3.6908	2.8973	1.0940	2.7788	1.7795	3.7756		1.7814	3.1276	2.5708
H9	2.1474	2.8973	3.6908	1.0940	2.7788	1.7795	3.7756	1.7814		2.5708	3.1276
H10	2.1474	2.8973	3.6908	2.7788	1.0940	3.7756	1.7795	3.1276	2.5708		1.7814
H11	2.1474	3.6908	2.8973	2.7788	1.0940	3.7756	1.7795	2.5708	3.1276	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.003	C1	C4	H8	109.387
C1	C4	H9	109.387	C1	C5	H7	111.003
C1	C5	H10	109.387	C1	C5	H11	109.387
Cl2	C1	Cl3	108.312	Cl2	C1	C4	108.804
Cl2	C1	C5	108.804	Cl3	C1	C4	108.804
Cl3	C1	C5	108.804	C4	C1	C5	113.205
H6	C4	H8	109.013	H6	C4	H9	109.013
H7	C5	H10	109.013	H7	C5	H11	109.013
H8	C4	H9	109.007	H10	C5	H11	109.007

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

using model chemistry: wB97X-D/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	-0.194
2	Cl	-0.027
3	Cl	-0.027
4	C	-0.473
5	C	-0.473
6	H	0.210
7	H	0.210
8	H	0.193
9	H	0.193
10	H	0.193
11	H	0.193

<r²>	188.011
(<r²>)^1/2	13.712

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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