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	hartrees
Energy at 0K	-1038.330043
Energy at 298.15K
HF Energy	-1038.330043
Nuclear repulsion energy	295.004900

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	3198	3043	5.71	76.19	0.73	0.85
2	A₁	3090	2940	10.02	226.95	0.01	0.01
3	A₁	1503	1430	2.16	24.12	0.75	0.86
4	A₁	1436	1367	7.75	3.13	0.32	0.49
5	A₁	1194	1136	40.68	1.18	0.13	0.22
6	A₁	941	896	9.83	7.18	0.75	0.86
7	A₁	573	545	18.92	13.89	0.04	0.08
8	A₁	369	351	0.89	2.37	0.35	0.52
9	A₁	259	247	1.38	4.05	0.65	0.79
10	A₂	3173	3019	0.00	11.93	0.75	0.86
11	A₂	1491	1419	0.00	25.92	0.75	0.86
12	A₂	1032	982	0.00	2.82	0.75	0.86
13	A₂	287	273	0.00	1.17	0.75	0.86
14	A₂	276	263	0.00	0.15	0.75	0.86
15	B₁	3178	3023	15.89	129.13	0.75	0.86
16	B₁	1514	1441	7.17	0.02	0.75	0.86
17	B₁	1149	1093	95.89	1.00	0.75	0.86
18	B₁	670	637	105.29	12.96	0.75	0.86
19	B₁	365	347	3.42	1.52	0.75	0.86
20	B₁	310	295	0.01	0.00	0.75	0.86
21	B₂	3197	3042	3.90	37.76	0.75	0.86
22	B₂	3086	2936	3.91	1.04	0.75	0.86
23	B₂	1487	1415	4.42	0.09	0.75	0.86
24	B₂	1420	1351	17.81	5.33	0.75	0.86
25	B₂	1234	1174	8.78	0.15	0.75	0.86
26	B₂	960	914	0.13	1.81	0.75	0.86
27	B₂	393	374	3.86	1.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.340
Cl2	1.466	0.000	-0.717
Cl3	-1.466	0.000	-0.717
C4	0.000	1.268	1.171
C5	0.000	-1.268	1.171
H6	0.000	2.151	0.533
H7	0.000	-2.151	0.533
H8	-0.889	1.288	1.804
H9	0.889	1.288	1.804
H10	0.889	-1.288	1.804
H11	-0.889	-1.288	1.804

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8072	1.8072	1.5155	1.5155	2.1595	2.1595	2.1428	2.1428	2.1428	2.1428
Cl2	1.8072		2.9311	2.7053	2.7053	2.8872	2.8872	3.6824	2.8890	2.8890	3.6824
Cl3	1.8072	2.9311		2.7053	2.7053	2.8872	2.8872	2.8890	3.6824	3.6824	2.8890
C4	1.5155	2.7053	2.7053		2.5355	1.0896	3.4778	1.0922	1.0922	2.7789	2.7789
C5	1.5155	2.7053	2.7053	2.5355		3.4778	1.0896	2.7789	2.7789	1.0922	1.0922
H6	2.1595	2.8872	2.8872	1.0896	3.4778		4.3019	1.7759	1.7759	3.7725	3.7725
H7	2.1595	2.8872	2.8872	3.4778	1.0896	4.3019		3.7725	3.7725	1.7759	1.7759
H8	2.1428	3.6824	2.8890	1.0922	2.7789	1.7759	3.7725		1.7788	3.1298	2.5751
H9	2.1428	2.8890	3.6824	1.0922	2.7789	1.7759	3.7725	1.7788		2.5751	3.1298
H10	2.1428	2.8890	3.6824	2.7789	1.0922	3.7725	1.7759	3.1298	2.5751		1.7788
H11	2.1428	3.6824	2.8890	2.7789	1.0922	3.7725	1.7759	2.5751	3.1298	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.926	C1	C4	H8	109.450
C1	C4	H9	109.450	C1	C5	H7	110.926
C1	C5	H10	109.450	C1	C5	H11	109.450
Cl2	C1	Cl3	108.380	Cl2	C1	C4	108.697
Cl2	C1	C5	108.697	Cl3	C1	C4	108.697
Cl3	C1	C5	108.697	C4	C1	C5	113.556
H6	C4	H8	108.969	H6	C4	H9	108.969
H7	C5	H10	108.969	H7	C5	H11	108.969
H8	C4	H9	109.046	H10	C5	H11	109.046

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

using model chemistry: mPW1PW91/6-31G**

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	-0.258
2	Cl	-0.013
3	Cl	-0.013
4	C	-0.356
5	C	-0.356
6	H	0.176
7	H	0.176
8	H	0.161
9	H	0.161
10	H	0.161
11	H	0.161

<r²>	187.252
(<r²>)^1/2	13.684

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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