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	hartrees
Energy at 0K	-1037.992674
Energy at 298.15K
HF Energy	-1037.992674
Nuclear repulsion energy	295.058335

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	3169	3042	5.70	73.93	0.72	0.84
2	A₁	3068	2945	10.50	291.51	0.00	0.01
3	A₁	1485	1426	3.06	12.58	0.70	0.82
4	A₁	1426	1369	8.51	1.14	0.16	0.28
5	A₁	1187	1140	43.01	2.52	0.29	0.45
6	A₁	938	900	10.05	6.35	0.75	0.85
7	A₁	570	547	17.95	13.82	0.04	0.08
8	A₁	366	352	0.82	2.28	0.43	0.60
9	A₁	255	245	1.17	4.09	0.62	0.76
10	A₂	3142	3017	0.00	13.58	0.75	0.86
11	A₂	1473	1414	0.00	13.72	0.75	0.86
12	A₂	1027	986	0.00	1.61	0.75	0.86
13	A₂	284	273	0.00	1.41	0.75	0.86
14	A₂	271	260	0.00	0.06	0.75	0.86
15	B₁	3148	3022	16.17	124.22	0.75	0.86
16	B₁	1495	1436	6.91	0.11	0.75	0.86
17	B₁	1142	1096	88.69	3.06	0.75	0.86
18	B₁	661	635	100.09	14.54	0.75	0.86
19	B₁	363	349	3.46	1.86	0.75	0.86
20	B₁	308	296	0.00	0.02	0.75	0.86
21	B₂	3167	3041	3.99	36.31	0.75	0.86
22	B₂	3063	2941	3.25	2.62	0.75	0.86
23	B₂	1469	1410	3.82	0.06	0.75	0.86
24	B₂	1408	1352	20.12	1.20	0.75	0.86
25	B₂	1229	1180	8.88	0.65	0.75	0.86
26	B₂	957	919	0.00	0.97	0.75	0.86
27	B₂	391	375	3.57	1.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.345
Cl2	1.467	0.000	-0.717
Cl3	-1.467	0.000	-0.717
C4	0.000	1.264	1.169
C5	0.000	-1.264	1.169
H6	0.000	2.146	0.530
H7	0.000	-2.146	0.530
H8	-0.889	1.286	1.802
H9	0.889	1.286	1.802
H10	0.889	-1.286	1.802
H11	-0.889	-1.286	1.802

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8112	1.8112	1.5092	1.5092	2.1536	2.1536	2.1376	2.1376	2.1376	2.1376
Cl2	1.8112		2.9349	2.7036	2.7036	2.8831	2.8831	3.6816	2.8871	2.8871	3.6816
Cl3	1.8112	2.9349		2.7036	2.7036	2.8831	2.8831	2.8871	3.6816	3.6816	2.8871
C4	1.5092	2.7036	2.7036		2.5279	1.0889	3.4689	1.0917	1.0917	2.7737	2.7737
C5	1.5092	2.7036	2.7036	2.5279		3.4689	1.0889	2.7737	2.7737	1.0917	1.0917
H6	2.1536	2.8831	2.8831	1.0889	3.4689		4.2911	1.7742	1.7742	3.7662	3.7662
H7	2.1536	2.8831	2.8831	3.4689	1.0889	4.2911		3.7662	3.7662	1.7742	1.7742
H8	2.1376	3.6816	2.8871	1.0917	2.7737	1.7742	3.7662		1.7782	3.1268	2.5719
H9	2.1376	2.8871	3.6816	1.0917	2.7737	1.7742	3.7662	1.7782		2.5719	3.1268
H10	2.1376	2.8871	3.6816	2.7737	1.0917	3.7662	1.7742	3.1268	2.5719		1.7782
H11	2.1376	3.6816	2.8871	2.7737	1.0917	3.7662	1.7742	2.5719	3.1268	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.935	C1	C4	H8	109.498
C1	C4	H9	109.498	C1	C5	H7	110.935
C1	C5	H10	109.498	C1	C5	H11	109.498
Cl2	C1	Cl3	108.236	Cl2	C1	C4	108.681
Cl2	C1	C5	108.681	Cl3	C1	C4	108.681
Cl3	C1	C5	108.681	C4	C1	C5	113.751
H6	C4	H8	108.906	H6	C4	H9	108.906
H7	C5	H10	108.906	H7	C5	H11	108.906
H8	C4	H9	109.067	H10	C5	H11	109.067

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

using model chemistry: HSEh1PBE/TZVP

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	-0.001
2	Cl	-0.090
3	Cl	-0.090
4	C	-0.349
5	C	-0.349
6	H	0.165
7	H	0.165
8	H	0.138
9	H	0.138
10	H	0.138
11	H	0.138

<r²>	187.503
(<r²>)^1/2	13.693

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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