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	hartrees
Energy at 0K	-1037.911192
Energy at 298.15K
HF Energy	-1037.911192
Nuclear repulsion energy	295.091995

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	3191	3045	5.61	76.23	0.73	0.85
2	A₁	3082	2941	9.74	227.72	0.01	0.01
3	A₁	1497	1429	2.06	24.25	0.75	0.86
4	A₁	1430	1365	8.21	3.31	0.32	0.48
5	A₁	1191	1136	40.43	1.15	0.12	0.22
6	A₁	942	899	9.54	7.15	0.75	0.86
7	A₁	573	547	18.94	13.86	0.04	0.08
8	A₁	369	352	0.90	2.33	0.35	0.52
9	A₁	259	248	1.37	4.06	0.65	0.79
10	A₂	3166	3021	0.00	11.99	0.75	0.86
11	A₂	1485	1417	0.00	26.18	0.75	0.86
12	A₂	1028	981	0.00	2.81	0.75	0.86
13	A₂	287	274	0.00	1.15	0.75	0.86
14	A₂	277	264	0.00	0.16	0.75	0.86
15	B₁	3171	3026	15.74	128.78	0.75	0.86
16	B₁	1508	1439	7.11	0.03	0.75	0.86
17	B₁	1146	1093	95.09	0.94	0.75	0.86
18	B₁	669	639	104.74	12.91	0.75	0.86
19	B₁	366	349	3.44	1.48	0.75	0.86
20	B₁	311	297	0.01	0.00	0.75	0.86
21	B₂	3190	3044	3.80	37.72	0.75	0.86
22	B₂	3078	2938	3.66	1.09	0.75	0.86
23	B₂	1481	1413	4.32	0.10	0.75	0.86
24	B₂	1415	1350	18.69	5.52	0.75	0.86
25	B₂	1234	1177	8.54	0.15	0.75	0.86
26	B₂	958	914	0.14	1.81	0.75	0.86
27	B₂	394	376	3.87	1.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.340
Cl2	1.465	0.000	-0.717
Cl3	-1.465	0.000	-0.717
C4	0.000	1.267	1.170
C5	0.000	-1.267	1.170
H6	0.000	2.151	0.532
H7	0.000	-2.151	0.532
H8	-0.891	1.286	1.805
H9	0.891	1.286	1.805
H10	0.891	-1.286	1.805
H11	-0.891	-1.286	1.805

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8062	1.8062	1.5148	1.5148	2.1599	2.1599	2.1430	2.1430	2.1430	2.1430
Cl2	1.8062		2.9301	2.7041	2.7041	2.8867	2.8867	3.6823	2.8880	2.8880	3.6823
Cl3	1.8062	2.9301		2.7041	2.7041	2.8867	2.8867	2.8880	3.6823	3.6823	2.8880
C4	1.5148	2.7041	2.7041		2.5337	1.0909	3.4773	1.0935	1.0935	2.7772	2.7772
C5	1.5148	2.7041	2.7041	2.5337		3.4773	1.0909	2.7772	2.7772	1.0935	1.0935
H6	2.1599	2.8867	2.8867	1.0909	3.4773		4.3027	1.7781	1.7781	3.7721	3.7721
H7	2.1599	2.8867	2.8867	3.4773	1.0909	4.3027		3.7721	3.7721	1.7781	1.7781
H8	2.1430	3.6823	2.8880	1.0935	2.7772	1.7781	3.7721		1.7810	3.1286	2.5722
H9	2.1430	2.8880	3.6823	1.0935	2.7772	1.7781	3.7721	1.7810		2.5722	3.1286
H10	2.1430	2.8880	3.6823	2.7772	1.0935	3.7721	1.7781	3.1286	2.5722		1.7810
H11	2.1430	3.6823	2.8880	2.7772	1.0935	3.7721	1.7781	2.5722	3.1286	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.928	C1	C4	H8	109.435
C1	C4	H9	109.435	C1	C5	H7	110.928
C1	C5	H10	109.435	C1	C5	H11	109.435
Cl2	C1	Cl3	108.408	Cl2	C1	C4	108.704
Cl2	C1	C5	108.704	Cl3	C1	C4	108.704
Cl3	C1	C5	108.704	C4	C1	C5	113.505
H6	C4	H8	108.979	H6	C4	H9	108.979
H7	C5	H10	108.979	H7	C5	H11	108.979
H8	C4	H9	109.055	H10	C5	H11	109.055

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

using model chemistry: HSEh1PBE/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	-0.257
2	Cl	-0.012
3	Cl	-0.012
4	C	-0.350
5	C	-0.350
6	H	0.173
7	H	0.173
8	H	0.159
9	H	0.159
10	H	0.159
11	H	0.159

<r²>	187.209
(<r²>)^1/2	13.682

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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