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	hartrees
Energy at 0K	-1037.760678
Energy at 298.15K
HF Energy	-1037.760678
Nuclear repulsion energy	292.189494

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	3107	3055	5.96	78.74	0.72	0.84
2	A₁	3005	2955	10.48	235.12	0.01	0.01
3	A₁	1467	1443	2.07	25.79	0.75	0.86
4	A₁	1394	1371	6.86	5.06	0.25	0.40
5	A₁	1153	1134	42.16	1.19	0.02	0.03
6	A₁	903	889	11.64	6.83	0.73	0.84
7	A₁	544	535	20.01	14.62	0.04	0.08
8	A₁	355	350	1.30	2.86	0.32	0.49
9	A₁	247	243	1.25	4.72	0.63	0.77
10	A₂	3078	3027	0.00	14.91	0.75	0.86
11	A₂	1456	1432	0.00	28.32	0.75	0.86
12	A₂	1000	984	0.00	3.03	0.75	0.86
13	A₂	277	273	0.00	1.20	0.75	0.86
14	A₂	268	263	0.00	0.28	0.75	0.86
15	B₁	3084	3033	17.89	137.28	0.75	0.86
16	B₁	1478	1454	6.95	0.11	0.75	0.86
17	B₁	1110	1092	91.50	0.51	0.75	0.86
18	B₁	611	601	113.58	11.47	0.75	0.86
19	B₁	352	346	5.09	1.79	0.75	0.86
20	B₁	301	296	0.00	0.00	0.75	0.86
21	B₂	3106	3055	4.29	39.52	0.75	0.86
22	B₂	3000	2951	3.61	2.82	0.75	0.86
23	B₂	1452	1428	4.38	0.16	0.75	0.86
24	B₂	1378	1355	17.38	8.02	0.75	0.86
25	B₂	1194	1174	12.31	0.02	0.75	0.86
26	B₂	930	914	0.00	1.45	0.75	0.86
27	B₂	379	373	3.99	1.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.348
Cl2	1.483	0.000	-0.722
Cl3	-1.483	0.000	-0.722
C4	0.000	1.278	1.178
C5	0.000	-1.278	1.178
H6	0.000	2.168	0.531
H7	0.000	-2.168	0.531
H8	-0.898	1.300	1.818
H9	0.898	1.300	1.818
H10	0.898	-1.300	1.818
H11	-0.898	-1.300	1.818

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8293	1.8293	1.5234	1.5234	2.1752	2.1752	2.1577	2.1577	2.1577	2.1577
Cl2	1.8293		2.9669	2.7282	2.7282	2.9103	2.9103	3.7164	2.9128	2.9128	3.7164
Cl3	1.8293	2.9669		2.7282	2.7282	2.9103	2.9103	2.9128	3.7164	3.7164	2.9128
C4	1.5234	2.7282	2.7282		2.5556	1.0998	3.5054	1.1027	1.1027	2.8038	2.8038
C5	1.5234	2.7282	2.7282	2.5556		3.5054	1.0998	2.8038	2.8038	1.1027	1.1027
H6	2.1752	2.9103	2.9103	1.0998	3.5054		4.3351	1.7925	1.7925	3.8060	3.8060
H7	2.1752	2.9103	2.9103	3.5054	1.0998	4.3351		3.8060	3.8060	1.7925	1.7925
H8	2.1577	3.7164	2.9128	1.1027	2.8038	1.7925	3.8060		1.7955	3.1599	2.6002
H9	2.1577	2.9128	3.7164	1.1027	2.8038	1.7925	3.8060	1.7955		2.6002	3.1599
H10	2.1577	2.9128	3.7164	2.8038	1.1027	3.8060	1.7925	3.1599	2.6002		1.7955
H11	2.1577	3.7164	2.9128	2.8038	1.1027	3.8060	1.7925	2.6002	3.1599	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.009	C1	C4	H8	109.450
C1	C4	H9	109.450	C1	C5	H7	111.009
C1	C5	H10	109.450	C1	C5	H11	109.450
Cl2	C1	Cl3	108.372	Cl2	C1	C4	108.579
Cl2	C1	C5	108.579	Cl3	C1	C4	108.579
Cl3	C1	C5	108.579	C4	C1	C5	114.020
H6	C4	H8	108.949	H6	C4	H9	108.949
H7	C5	H10	108.949	H7	C5	H11	108.949
H8	C4	H9	109.001	H10	C5	H11	109.001

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

using model chemistry: PBEPBEultrafine/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	-0.212
2	Cl	-0.018
3	Cl	-0.018
4	C	-0.454
5	C	-0.454
6	H	0.202
7	H	0.202
8	H	0.188
9	H	0.188
10	H	0.188
11	H	0.188

<r²>	190.431
(<r²>)^1/2	13.800

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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