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	hartrees
Energy at 0K	-1038.009432
Energy at 298.15K
HF Energy	-1038.009432
Nuclear repulsion energy	296.449488

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	3164	3164	6.40	70.09	0.72	0.84
2	A₁	3064	3064	11.35	289.33	0.00	0.01
3	A₁	1481	1481	3.74	9.50	0.74	0.85
4	A₁	1416	1416	7.77	0.55	0.32	0.49
5	A₁	1181	1181	34.54	1.86	0.48	0.65
6	A₁	936	936	8.93	5.57	0.69	0.82
7	A₁	573	573	15.43	14.25	0.03	0.06
8	A₁	364	364	0.78	1.89	0.35	0.52
9	A₁	255	255	1.16	3.15	0.64	0.78
10	A₂	3138	3138	0.00	14.02	0.75	0.86
11	A₂	1470	1470	0.00	11.05	0.75	0.86
12	A₂	1021	1021	0.00	0.66	0.75	0.86
13	A₂	283	283	0.00	1.40	0.75	0.86
14	A₂	266	266	0.00	0.03	0.75	0.86
15	B₁	3144	3144	16.83	116.74	0.75	0.86
16	B₁	1492	1492	5.88	0.14	0.75	0.86
17	B₁	1134	1134	78.73	3.30	0.75	0.86
18	B₁	665	665	88.99	11.09	0.75	0.86
19	B₁	361	361	3.28	1.40	0.75	0.86
20	B₁	298	298	0.00	0.01	0.75	0.86
21	B₂	3162	3162	3.95	33.52	0.75	0.86
22	B₂	3059	3059	4.01	3.10	0.75	0.86
23	B₂	1466	1466	4.25	0.12	0.75	0.86
24	B₂	1401	1401	19.12	0.69	0.75	0.86
25	B₂	1223	1223	6.09	1.19	0.75	0.86
26	B₂	952	952	0.00	0.86	0.75	0.86
27	B₂	391	391	2.70	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.339
Cl2	1.455	0.000	-0.714
Cl3	-1.455	0.000	-0.714
C4	0.000	1.263	1.167
C5	0.000	-1.263	1.167
H6	0.000	2.144	0.528
H7	0.000	-2.144	0.528
H8	-0.889	1.284	1.799
H9	0.889	1.284	1.799
H10	0.889	-1.284	1.799
H11	-0.889	-1.284	1.799

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.7965	1.7965	1.5100	1.5100	2.1521	2.1521	2.1373	2.1373	2.1373	2.1373
Cl2	1.7965		2.9097	2.6928	2.6928	2.8733	2.8733	3.6684	2.8786	2.8786	3.6684
Cl3	1.7965	2.9097		2.6928	2.6928	2.8733	2.8733	2.8786	3.6684	3.6684	2.8786
C4	1.5100	2.6928	2.6928		2.5263	1.0881	3.4664	1.0908	1.0908	2.7704	2.7704
C5	1.5100	2.6928	2.6928	2.5263		3.4664	1.0881	2.7704	2.7704	1.0908	1.0908
H6	2.1521	2.8733	2.8733	1.0881	3.4664		4.2876	1.7737	1.7737	3.7620	3.7620
H7	2.1521	2.8733	2.8733	3.4664	1.0881	4.2876		3.7620	3.7620	1.7737	1.7737
H8	2.1373	3.6684	2.8786	1.0908	2.7704	1.7737	3.7620		1.7773	3.1223	2.5671
H9	2.1373	2.8786	3.6684	1.0908	2.7704	1.7737	3.7620	1.7773		2.5671	3.1223
H10	2.1373	2.8786	3.6684	2.7704	1.0908	3.7620	1.7737	3.1223	2.5671		1.7773
H11	2.1373	3.6684	2.8786	2.7704	1.0908	3.7620	1.7737	2.5671	3.1223	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.810	C1	C4	H8	109.465
C1	C4	H9	109.465	C1	C5	H7	110.810
C1	C5	H10	109.465	C1	C5	H11	109.465
Cl2	C1	Cl3	108.159	Cl2	C1	C4	108.751
Cl2	C1	C5	108.751	Cl3	C1	C4	108.751
Cl3	C1	C5	108.751	C4	C1	C5	113.549
H6	C4	H8	108.982	H6	C4	H9	108.982
H7	C5	H10	108.982	H7	C5	H11	108.982
H8	C4	H9	109.111	H10	C5	H11	109.111

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

using model chemistry: HSEh1PBE/Def2TZVPP

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	0.193
2	Cl	-0.138
3	Cl	-0.138
4	C	-0.248
5	C	-0.248
6	H	0.110
7	H	0.110
8	H	0.089
9	H	0.089
10	H	0.089
11	H	0.089

<r²>	185.802
(<r²>)^1/2	13.631

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

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

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